2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

C21H23NO3 — CID 5353376

IUPAC2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
InChIKeyGAMRBCZMOOMBSQ-CCEZHUSRSA-N
MW337.42 g/mol
LogP4.77
Rot. Bonds8

About 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 5353376) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID5353376
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
InChIKeyGAMRBCZMOOMBSQ-CCEZHUSRSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (CID 5353376) is 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is GAMRBCZMOOMBSQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+.
What are the key properties of 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).