4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid

C31H22O2 — CID 86302393

IUPAC4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C31H22O2/c32-31(33)26-16-13-22(14-17-26)11-12-23-15-18-29-27(24-7-3-1-4-8-24)19-20-28(30(29)21-23)25-9-5-2-6-10-25/h1-21H,(H,32,33)/b12-11+
InChIKeyYQGZYHZTJDOJQB-VAWYXSNFSA-N
MW426.52 g/mol
LogP8.04
Rot. Bonds5

About 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid

4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 86302393) has the molecular formula C31H22O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID86302393
Molecular FormulaC31H22O2
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C31H22O2/c32-31(33)26-16-13-22(14-17-26)11-12-23-15-18-29-27(24-7-3-1-4-8-24)19-20-28(30(29)21-23)25-9-5-2-6-10-25/h1-21H,(H,32,33)/b12-11+
InChIKeyYQGZYHZTJDOJQB-VAWYXSNFSA-N
XLogP8.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid (CID 86302393) is 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is YQGZYHZTJDOJQB-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H22O2/c32-31(33)26-16-13-22(14-17-26)11-12-23-15-18-29-27(24-7-3-1-4-8-24)19-20-28(30(29)21-23)25-9-5-2-6-10-25/h1-21H,(H,32,33)/b12-11+.
What are the key properties of 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 86302393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).