RC4

1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

Created:	2016-08-01
Last modified:	2016-10-19

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1 entries where RC4 is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of RC4

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Chemical Component Summary
Name	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
Systematic Name (OpenEye OEToolkits)	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
Formula	C₁₆ H₁₈ B N₂ O₅
Molecular Weight	329.136
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
SMILES	OpenEye OEToolkits	2.0.5	[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.5	[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O
InChI	InChI	1.03	InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1
InChIKey	InChI	1.03	DMOTUOXBEBOMAL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122177125

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