3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid

C16H12O4 — CID 67720414

IUPAC3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C\c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H12O4/c17-15(18)13-8-6-11(7-9-13)4-5-12-2-1-3-14(10-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b5-4-
InChIKeyIWOQTFYRWHFGMU-PLNGDYQASA-N
MW268.27 g/mol
LogP3.25
Rot. Bonds4

About 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid

3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid (PubChem CID 67720414) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
PubChem CID67720414
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C\c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H12O4/c17-15(18)13-8-6-11(7-9-13)4-5-12-2-1-3-14(10-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b5-4-
InChIKeyIWOQTFYRWHFGMU-PLNGDYQASA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
CID 73456144
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-methoxyethenyl)benzoic acid
CID 70467435
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
3-formylbenzoic acid;methanol
CID 142242456
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid (CID 67720414) is 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C\c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The InChIKey is IWOQTFYRWHFGMU-PLNGDYQASA-N. The full InChI is InChI=1S/C16H12O4/c17-15(18)13-8-6-11(7-9-13)4-5-12-2-1-3-14(10-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b5-4-.
What are the key properties of 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid?
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 67720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).