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

C23H17ClN2O4 — CID 2270034

IUPAC3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O4/c24-19-12-5-4-11-18(19)21(27)26-20(13-15-7-2-1-3-8-15)22(28)25-17-10-6-9-16(14-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/b20-13+
InChIKeyYTINXMVJJVLALO-DEDYPNTBSA-N
MW420.85 g/mol
LogP4.45
Rot. Bonds6

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

3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 2270034) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID2270034
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O4/c24-19-12-5-4-11-18(19)21(27)26-20(13-15-7-2-1-3-8-15)22(28)25-17-10-6-9-16(14-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/b20-13+
InChIKeyYTINXMVJJVLALO-DEDYPNTBSA-N
XLogP4.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.45
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

SB-409513
CID 448008
3-{[(4-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2989360
N-[(2-Chlorobiphenyl-4-Yl)methyl]-Beta-Alanyl-N-(3-Carboxyphenyl)-Beta-Alaninamide
CID 121232389
5-[4-[[4-(3-Carboxy-4-chloroanilino)phenyl]-chloro-phenylmethyl]anilino]-2-chlorobenzoic acid
CID 3828062
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038
3-{[(3-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2811511
2-[(2-Chlorobenzoyl)amino]benzoic acid
CID 728438
2-chloro-5-{[4-(3-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 3513
3-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539491
3-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539492
3-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539493
3-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539496

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (CID 2270034) is 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is YTINXMVJJVLALO-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c24-19-12-5-4-11-18(19)21(27)26-20(13-15-7-2-1-3-8-15)22(28)25-17-10-6-9-16(14-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/b20-13+.
What are the key properties of 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 420.85 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2270034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).