(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

C28H20O3 — CID 118516377

IUPAC(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESO=C1c2cc(O)cc(O)c2/C(=C/c2ccccc2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C28H20O3/c29-20-16-24-27(25(30)17-20)23(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(28(24)31)19-11-5-2-6-12-19/h1-17,26,29-30H/b23-15+
InChIKeyWHTDFRGVORPIMX-HZHRSRAPSA-N
MW404.47 g/mol
LogP6.01
Rot. Bonds2

About (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (PubChem CID 118516377) has the molecular formula C28H20O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
PubChem CID118516377
Molecular FormulaC28H20O3
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC Name(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESO=C1c2cc(O)cc(O)c2/C(=C/c2ccccc2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C28H20O3/c29-20-16-24-27(25(30)17-20)23(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(28(24)31)19-11-5-2-6-12-19/h1-17,26,29-30H/b23-15+
InChIKeyWHTDFRGVORPIMX-HZHRSRAPSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The IUPAC name of (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (CID 118516377) is (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.
What is the SMILES notation for (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The canonical SMILES for (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is O=C1c2cc(O)cc(O)c2/C(=C/c2ccccc2)c2ccccc2C1c1ccccc1.
What is the InChIKey of (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The InChIKey is WHTDFRGVORPIMX-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H20O3/c29-20-16-24-27(25(30)17-20)23(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(28(24)31)19-11-5-2-6-12-19/h1-17,26,29-30H/b23-15+.
What are the key properties of (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
(2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one has a molecular weight of 404.47 g/mol, XLogP of 6.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-4,6-dihydroxy-10-phenyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is sourced from PubChem (CID 118516377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).