3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid

C17H14Cl3NO3 — CID 3107437

IUPAC3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-15-9-13(19)5-6-14(15)20/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23)
InChIKeyYNIBZSNKNOYVGX-UHFFFAOYSA-N
MW386.66 g/mol
LogP4.92
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid

3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid (PubChem CID 3107437) has the molecular formula C17H14Cl3NO3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid
PubChem CID3107437
Molecular FormulaC17H14Cl3NO3
Molecular Weight386.66 g/mol
Exact Mass385.00
IUPAC Name3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-15-9-13(19)5-6-14(15)20/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23)
InChIKeyYNIBZSNKNOYVGX-UHFFFAOYSA-N
XLogP4.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Runcaciguat
CID 134440946
VU0155041
CID 888023
2-{[(3-Chloro-4-methylphenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2856466
2-(2-(2,5-Dichlorophenylamino)phenyl)acetic acid
CID 14076674
3-[(3-Chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829238
2-[(4-Chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 294983
6-[(2,5-Dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2930332
2-{[(2,4-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 3241970
6-[(3-Chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 3246802
2-{[(2,3-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2838184
2-((2-Chlorophenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2838863
2-{[(2,5-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2839323

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid (CID 3107437) is 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid is O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid?
The InChIKey is YNIBZSNKNOYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-15-9-13(19)5-6-14(15)20/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23).
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid?
3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid has a molecular weight of 386.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-(2,5-dichloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3107437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).