4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid

C17H11NO3 — CID 6311508

IUPAC4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H11NO3/c18-11-13-3-6-14(7-4-13)16(19)10-5-12-1-8-15(9-2-12)17(20)21/h1-10H,(H,20,21)/b10-5+
InChIKeyBIGSVSGNGXWVCJ-BJMVGYQFSA-N
MW277.28 g/mol
LogP3.15
Rot. Bonds4

About 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 6311508) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID6311508
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H11NO3/c18-11-13-3-6-14(7-4-13)16(19)10-5-12-1-8-15(9-2-12)17(20)21/h1-10H,(H,20,21)/b10-5+
InChIKeyBIGSVSGNGXWVCJ-BJMVGYQFSA-N
XLogP3.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
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4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
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4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
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4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
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4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 3930410
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid (CID 6311508) is 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid is N#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is BIGSVSGNGXWVCJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H11NO3/c18-11-13-3-6-14(7-4-13)16(19)10-5-12-1-8-15(9-2-12)17(20)21/h1-10H,(H,20,21)/b10-5+.
What are the key properties of 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 6311508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).