4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid

C28H20O4 — CID 102366016

IUPAC4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid
SMILESO=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20O4/c29-27(30)23-15-11-21(12-16-23)26(22-13-17-24(18-14-22)28(31)32)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H,(H,29,30)(H,31,32)
InChIKeyWVUPMKOJKIGDAM-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.09
Rot. Bonds6

About 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid

4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid (PubChem CID 102366016) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid
PubChem CID102366016
Molecular FormulaC28H20O4
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid
SMILESO=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20O4/c29-27(30)23-15-11-21(12-16-23)26(22-13-17-24(18-14-22)28(31)32)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H,(H,29,30)(H,31,32)
InChIKeyWVUPMKOJKIGDAM-UHFFFAOYSA-N
XLogP6.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid (CID 102366016) is 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid is O=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid?
The InChIKey is WVUPMKOJKIGDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O4/c29-27(30)23-15-11-21(12-16-23)26(22-13-17-24(18-14-22)28(31)32)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H,(H,29,30)(H,31,32).
What are the key properties of 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid?
4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid has a molecular weight of 420.46 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid is sourced from PubChem (CID 102366016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).