methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate

C12H13ClO3 — CID 123596283

IUPACmethyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-8(11(14)12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGISCHTHWPGQRKU-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate

methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate (PubChem CID 123596283) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
PubChem CID123596283
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-8(11(14)12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyGISCHTHWPGQRKU-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-2-methoxyacetamide
CID 51948159

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate (CID 123596283) is methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate is COC(=O)C(=O)C(C)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate?
The InChIKey is GISCHTHWPGQRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(11(14)12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate?
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate has a molecular weight of 240.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate is sourced from PubChem (CID 123596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).