4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid

C23H18N2O4 — CID 5348519

IUPAC4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4/c26-21(17-9-5-2-6-10-17)25-20(15-16-7-3-1-4-8-16)22(27)24-19-13-11-18(12-14-19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b20-15+
InChIKeyWGYFXIIMGASPQX-HMMYKYKNSA-N
MW386.41 g/mol
LogP3.79
Rot. Bonds6

About 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid

4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 5348519) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID5348519
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4/c26-21(17-9-5-2-6-10-17)25-20(15-16-7-3-1-4-8-16)22(27)24-19-13-11-18(12-14-19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b20-15+
InChIKeyWGYFXIIMGASPQX-HMMYKYKNSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
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 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid (CID 5348519) is 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is WGYFXIIMGASPQX-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-21(17-9-5-2-6-10-17)25-20(15-16-7-3-1-4-8-16)22(27)24-19-13-11-18(12-14-19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b20-15+.
What are the key properties of 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5348519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).