4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one

C30H24O2 — CID 175049722

IUPAC4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
SMILESCC(=O)C=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24O2/c1-22(31)21-28(32)23-17-19-27(20-18-23)30(26-15-9-4-10-16-26)29(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-21,32H,1H3
InChIKeyVXOAJBNKCFISQF-UHFFFAOYSA-N
MW416.52 g/mol
LogP7.18
Rot. Bonds6

About 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one

4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one (PubChem CID 175049722) has the molecular formula C30H24O2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
PubChem CID175049722
Molecular FormulaC30H24O2
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Name4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
SMILESCC(=O)C=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24O2/c1-22(31)21-28(32)23-17-19-27(20-18-23)30(26-15-9-4-10-16-26)29(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-21,32H,1H3
InChIKeyVXOAJBNKCFISQF-UHFFFAOYSA-N
XLogP7.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-4-(4-phenylphenyl)but-3-en-2-one
CID 15800409
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
4-phenylpent-3-en-2-one
CID 594380
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
ethane;4-phenylpent-3-en-2-one
CID 123324566
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
CID 27280853

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one?
The IUPAC name of 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one (CID 175049722) is 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one?
The canonical SMILES for 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one is CC(=O)C=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one?
The InChIKey is VXOAJBNKCFISQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O2/c1-22(31)21-28(32)23-17-19-27(20-18-23)30(26-15-9-4-10-16-26)29(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-21,32H,1H3.
What are the key properties of 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one?
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one has a molecular weight of 416.52 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 175049722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).