5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid

C18H18ClNO3 — CID 19029362

IUPAC5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCN(C(=O)CC(CC(=O)O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-20(16-9-7-15(19)8-10-16)17(21)11-14(12-18(22)23)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,22,23)
InChIKeyJZWCZTPQKRRDAP-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.95
Rot. Bonds6

About 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid

5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid (PubChem CID 19029362) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid
PubChem CID19029362
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCN(C(=O)CC(CC(=O)O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-20(16-9-7-15(19)8-10-16)17(21)11-14(12-18(22)23)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,22,23)
InChIKeyJZWCZTPQKRRDAP-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-(4-Chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)propanoic acid
CID 42646199
N-(4-Chloro-phenyl)-3-(4-methyl-benzyl)-succinamic acid
CID 2909389
Butyric acid, 4-(o-(4-chloro-N-methylbenzamido)phenyl)-
CID 3068595
4-[(4-Chlorophenyl)amino]-2-(3,5-dimethylbenzyl)-4-oxobutanoic acid
CID 20417840
5-(4-Chloroanilino)-3-(4-chlorophenyl)-5-oxopentanoic acid
CID 56659988
5-(Phenyl amino)-5-oxo-3-phenyl pentanoic acid
CID 2812279
5-(3-Chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
2-(4-Chlorophenyl)-1,2-dihydro-1-oxo-4-isoquinolinecarboxylic acid
CID 2766381
3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid
CID 19029307
2-[(2R,4S)-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57987328
(+/-)-{1-(4-Chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 68419034
2-[(2S,4R)-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 68419035

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid (CID 19029362) is 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid is CN(C(=O)CC(CC(=O)O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid?
The InChIKey is JZWCZTPQKRRDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-20(16-9-7-15(19)8-10-16)17(21)11-14(12-18(22)23)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,22,23).
What are the key properties of 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid?
5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-N-methylanilino)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 19029362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).