2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid

C23H17NO4 — CID 142847280

IUPAC2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid
SMILESO=C/C(=C/c1cccc(-c2ccccc2C(=O)O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H17NO4/c25-15-19(24-22(26)17-8-2-1-3-9-17)14-16-7-6-10-18(13-16)20-11-4-5-12-21(20)23(27)28/h1-15H,(H,24,26)(H,27,28)/b19-14-
InChIKeyLUCSRWGQYQAAFG-RGEXLXHISA-N
MW371.39 g/mol
LogP4.02
Rot. Bonds6

About 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid

2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid (PubChem CID 142847280) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid
PubChem CID142847280
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid
SMILESO=C/C(=C/c1cccc(-c2ccccc2C(=O)O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H17NO4/c25-15-19(24-22(26)17-8-2-1-3-9-17)14-16-7-6-10-18(13-16)20-11-4-5-12-21(20)23(27)28/h1-15H,(H,24,26)(H,27,28)/b19-14-
InChIKeyLUCSRWGQYQAAFG-RGEXLXHISA-N
XLogP4.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
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CID 158851382
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid (CID 142847280) is 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid is O=C/C(=C/c1cccc(-c2ccccc2C(=O)O)c1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid?
The InChIKey is LUCSRWGQYQAAFG-RGEXLXHISA-N. The full InChI is InChI=1S/C23H17NO4/c25-15-19(24-22(26)17-8-2-1-3-9-17)14-16-7-6-10-18(13-16)20-11-4-5-12-21(20)23(27)28/h1-15H,(H,24,26)(H,27,28)/b19-14-.
What are the key properties of 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid?
2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-benzamido-3-oxoprop-1-enyl]phenyl]benzoic acid is sourced from PubChem (CID 142847280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).