5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid

C13H16ClNO3 — CID 112517527

IUPAC5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid
SMILESCCC(CCC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-9(13(17)18)3-8-12(16)15-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEIQTQKJTMJCLT-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.17
Rot. Bonds6

About 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid

5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid (PubChem CID 112517527) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid
PubChem CID112517527
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid
SMILESCCC(CCC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-9(13(17)18)3-8-12(16)15-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEIQTQKJTMJCLT-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
CID 45126619
3-[acetyl(butan-2-yl)amino]-N-(4-chlorophenyl)propanamide
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2-(butan-2-ylamino)-N-(4-chlorophenyl)acetamide
CID 43179385
4-(4-carboxylatohexanoylamino)benzoate
CID 3275763
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631680
N-(4-chlorophenyl)tridecanamide
CID 4195215
(2R)-2-ethyl-5-oxo-5-(pyridin-2-ylamino)pentanoic acid
CID 946111
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid (CID 112517527) is 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid is CCC(CCC(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid?
The InChIKey is QEIQTQKJTMJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-9(13(17)18)3-8-12(16)15-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid?
5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid is sourced from PubChem (CID 112517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).