4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid

C13H16ClNO4 — CID 70509245

IUPAC4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid
SMILESCC(C)OC(CC(=O)O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)19-11(7-12(16)17)13(18)15-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLZWHYTWRHPVCDF-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.55
Rot. Bonds6

About 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid

4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid (PubChem CID 70509245) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid
PubChem CID70509245
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid
SMILESCC(C)OC(CC(=O)O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)19-11(7-12(16)17)13(18)15-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLZWHYTWRHPVCDF-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
(2R)-2-(benzylamino)-N-(3-chlorophenyl)propanamide
CID 2608999
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
(2S,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385868
(2R,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385866
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
CID 66114783
2-(butylamino)-N-(3-chlorophenyl)propanamide
CID 3069643

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid?
The IUPAC name of 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid (CID 70509245) is 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid.
What is the SMILES notation for 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid?
The canonical SMILES for 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid is CC(C)OC(CC(=O)O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid?
The InChIKey is LZWHYTWRHPVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)19-11(7-12(16)17)13(18)15-10-5-3-4-9(14)6-10/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid?
4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid is sourced from PubChem (CID 70509245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).