6WQ

4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol

Created:2016-07-11
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count0
Bond Count45
Aromatic Bond Count18
2D diagram of 6WQ

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Chemical Component Summary

Name4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
Systematic Name (OpenEye OEToolkits)4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
FormulaC22 H17 Br O2
Molecular Weight393.273
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
SMILESOpenEye OEToolkits2.0.5c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
Canonical SMILESCACTVS3.385 Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
Canonical SMILESOpenEye OEToolkits2.0.5 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
InChIInChI1.03 InChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2
InChIKeyInChI1.03 VHFWLOXCPAFWPR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 123133749