4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid

C17H15NO3 — CID 134941403

IUPAC4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
SMILESCNC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-18-16(19)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeySLRRHABOBYLEJS-NSCUHMNNSA-N
MW281.31 g/mol
LogP2.91
Rot. Bonds4

About 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid

4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid (PubChem CID 134941403) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
PubChem CID134941403
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
SMILESCNC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-18-16(19)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeySLRRHABOBYLEJS-NSCUHMNNSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.91
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-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
CID 158856764
N-methylbenzamide
CID 11954
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid (CID 134941403) is 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid is CNC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid?
The InChIKey is SLRRHABOBYLEJS-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18-16(19)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b3-2+.
What are the key properties of 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 134941403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).