4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide

C12H12Cl3NO2 — CID 121015861

IUPAC4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
SMILESCC(C)C(=O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO2/c1-6(2)11(17)5-12(18)16-10-4-8(14)7(13)3-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,18)
InChIKeyCWVCRUAHFYYFOK-UHFFFAOYSA-N
MW308.59 g/mol
LogP4.20
Rot. Bonds4

About 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide

4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide (PubChem CID 121015861) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
PubChem CID121015861
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
SMILESCC(C)C(=O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO2/c1-6(2)11(17)5-12(18)16-10-4-8(14)7(13)3-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,18)
InChIKeyCWVCRUAHFYYFOK-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 113244525
2-methyl-N-[4-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
CID 54830533
(3R)-3-phenyl-N-(2,4,5-trichlorophenyl)butanamide
CID 798501
N-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetamide
CID 8771652
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
2-(methylamino)-N-(2,4,5-trichlorophenyl)propanamide
CID 60638641
N-[2,5-dichloro-4-(4-methyl-2-oxopentyl)phenyl]-3-methylbutanamide
CID 162179022
2-(4-fluorophenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 797745

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide?
The IUPAC name of 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide (CID 121015861) is 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide.
What is the SMILES notation for 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide?
The canonical SMILES for 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide is CC(C)C(=O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide?
The InChIKey is CWVCRUAHFYYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c1-6(2)11(17)5-12(18)16-10-4-8(14)7(13)3-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide?
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide has a molecular weight of 308.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide is sourced from PubChem (CID 121015861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).