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

C19H19NO3 — CID 11573155

IUPAC2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H19NO3/c1-2-5-14-8-10-15(11-9-14)12-13-18(21)20-17-7-4-3-6-16(17)19(22)23/h3-4,6-13H,2,5H2,1H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyOFPDZMSXEHZAGP-OUKQBFOZSA-N
MW309.37 g/mol
LogP3.99
Rot. Bonds6

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

2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 11573155) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID11573155
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H19NO3/c1-2-5-14-8-10-15(11-9-14)12-13-18(21)20-17-7-4-3-6-16(17)19(22)23/h3-4,6-13H,2,5H2,1H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyOFPDZMSXEHZAGP-OUKQBFOZSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
CID 175283842
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 135301249
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
(E)-N-(2-benzoylphenyl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 99998171
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid (CID 11573155) is 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid is CCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is OFPDZMSXEHZAGP-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-5-14-8-10-15(11-9-14)12-13-18(21)20-17-7-4-3-6-16(17)19(22)23/h3-4,6-13H,2,5H2,1H3,(H,20,21)(H,22,23)/b13-12+.
What are the key properties of 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11573155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).