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

C21H16N2O3 — CID 164621095

IUPAC2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccnc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H16N2O3/c24-20(23-19-6-2-1-5-18(19)21(25)26)12-9-15-7-10-16(11-8-15)17-4-3-13-22-14-17/h1-14H,(H,23,24)(H,25,26)/b12-9+
InChIKeyMZIDUKNHFOONER-FMIVXFBMSA-N
MW344.37 g/mol
LogP4.10
Rot. Bonds5

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

2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 164621095) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID164621095
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccnc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H16N2O3/c24-20(23-19-6-2-1-5-18(19)21(25)26)12-9-15-7-10-16(11-8-15)17-4-3-13-22-14-17/h1-14H,(H,23,24)(H,25,26)/b12-9+
InChIKeyMZIDUKNHFOONER-FMIVXFBMSA-N
XLogP4.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid (CID 164621095) is 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(-c2cccnc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MZIDUKNHFOONER-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20(23-19-6-2-1-5-18(19)21(25)26)12-9-15-7-10-16(11-8-15)17-4-3-13-22-14-17/h1-14H,(H,23,24)(H,25,26)/b12-9+.
What are the key properties of 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 164621095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).