5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate

C13H14Cl2NO3- — CID 4744778

IUPAC5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyFKFPKQTWJFTWBS-UHFFFAOYSA-M
MW303.16 g/mol
LogP2.49
Rot. Bonds5

About 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate

5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate (PubChem CID 4744778) has the molecular formula C13H14Cl2NO3- and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
PubChem CID4744778
Molecular FormulaC13H14Cl2NO3-
Molecular Weight303.16 g/mol
Exact Mass302.04
IUPAC Name5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyFKFPKQTWJFTWBS-UHFFFAOYSA-M
XLogP2.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
N-(2,4-dichlorophenyl)propanamide
CID 923083
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
N-(2,4-dichlorophenyl)-4-[2-(2,2-dimethylpropanoyl)hydrazinyl]-4-oxobutanamide
CID 4927502
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
N-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778282
4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300019

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate (CID 4744778) is 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate?
The InChIKey is FKFPKQTWJFTWBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate?
5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate has a molecular weight of 303.16 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 4744778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).