4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid

C23H18N2O4 — CID 1230925

IUPAC4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyINJNPBHARAJIKR-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.29
Rot. Bonds6

About 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid

4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid (PubChem CID 1230925) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
PubChem CID1230925
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyINJNPBHARAJIKR-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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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Related Compounds

4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
CID 126006435
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
(E)-N-[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]-3-phenylprop-2-enamide
CID 10617276

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid (CID 1230925) is 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid is O=C(C=Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid?
The InChIKey is INJNPBHARAJIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid?
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 1230925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).