(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide

C10H9Cl2NO2 — CID 98058305

IUPAC(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
SMILESO=C(CCl)[C@H](Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C10H9Cl2NO2/c11-6-8(14)9(12)10(15)13-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,15)/t9-/m0/s1
InChIKeyJASVZHHUORWQKB-VIFPVBQESA-N
MW246.09 g/mol
LogP2.04
Rot. Bonds4

About (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide

(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide (PubChem CID 98058305) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
PubChem CID98058305
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
SMILESO=C(CCl)[C@H](Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C10H9Cl2NO2/c11-6-8(14)9(12)10(15)13-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,15)/t9-/m0/s1
InChIKeyJASVZHHUORWQKB-VIFPVBQESA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
3-chloro-2-nitro-N-phenylpropanamide
CID 87880958
2-chloro-N-phenylpent-4-ynamide
CID 154290930
2-chloro-N-(4-fluorophenyl)-3-oxo-3-phenylpropanamide
CID 4736856
2-methyl-N-phenylpentanamide
CID 4627801
N-(4-benzoylphenyl)-2,3-dichloropropanamide
CID 57282831
4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
CID 121014852
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
CID 172827163
(2R)-3-amino-2-hydroxy-N-phenylpropanamide
CID 91043258

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide?
The IUPAC name of (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide (CID 98058305) is (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide.
What is the SMILES notation for (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide?
The canonical SMILES for (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide is O=C(CCl)[C@H](Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide?
The InChIKey is JASVZHHUORWQKB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c11-6-8(14)9(12)10(15)13-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,15)/t9-/m0/s1.
What are the key properties of (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide?
(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide has a molecular weight of 246.09 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dichloro-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 98058305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).