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

C12H13ClO3 — CID 11470505

IUPACmethyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-8(7-11(14)16-2)12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyMPUCVGJYGRNSAI-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.72
Rot. Bonds4

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

methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (PubChem CID 11470505) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
PubChem CID11470505
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-8(7-11(14)16-2)12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyMPUCVGJYGRNSAI-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
CID 137378003
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (CID 11470505) is methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The InChIKey is MPUCVGJYGRNSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(7-11(14)16-2)12(15)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-4-oxobutanoate?
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate has a molecular weight of 240.69 g/mol, XLogP of 2.72, 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-4-oxobutanoate is sourced from PubChem (CID 11470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).