4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid

C17H15Cl2NO3 — CID 3122015

IUPAC4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO3/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)20-15-7-5-14(19)6-8-15/h1-8,12H,9-10H2,(H,20,23)(H,21,22)
InChIKeyOAUODNNMXPIMTQ-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.27
Rot. Bonds6

About 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid

4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid (PubChem CID 3122015) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
PubChem CID3122015
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO3/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)20-15-7-5-14(19)6-8-15/h1-8,12H,9-10H2,(H,20,23)(H,21,22)
InChIKeyOAUODNNMXPIMTQ-UHFFFAOYSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid (CID 3122015) is 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid is O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The InChIKey is OAUODNNMXPIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)20-15-7-5-14(19)6-8-15/h1-8,12H,9-10H2,(H,20,23)(H,21,22).
What are the key properties of 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid has a molecular weight of 352.22 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3122015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).