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

C11H11ClO3 — CID 18370340

IUPACmethyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyLSFODPBQRMFQFA-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.01
Rot. Bonds4

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

methyl 4-(4-chlorophenyl)-2-oxobutanoate (PubChem CID 18370340) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-oxobutanoate
PubChem CID18370340
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyLSFODPBQRMFQFA-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.01
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 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl 4-(4-chlorophenyl)-2-hydroxyiminobutanoate
CID 73432751
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
CID 13287894
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
3-(4-chlorophenyl)-N-pentan-3-ylpropanamide
CID 94500233
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-oxobutanoate (CID 18370340) is methyl 4-(4-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-oxobutanoate is COC(=O)C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-oxobutanoate?
The InChIKey is LSFODPBQRMFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-2-oxobutanoate?
methyl 4-(4-chlorophenyl)-2-oxobutanoate has a molecular weight of 226.66 g/mol, XLogP of 2.01, 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)-2-oxobutanoate is sourced from PubChem (CID 18370340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).