methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate

C12H13ClO3 — CID 134635123

IUPACmethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C12H13ClO3/c1-8-5-9(6-10(14)7-13)3-4-11(8)12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyFVAASTSKNSEBCF-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.13
Rot. Bonds4

About methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate

methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate (PubChem CID 134635123) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
PubChem CID134635123
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C12H13ClO3/c1-8-5-9(6-10(14)7-13)3-4-11(8)12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyFVAASTSKNSEBCF-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
CID 134648612
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
N-[5-(3-chloro-2-oxopropyl)-2-methylphenyl]methanesulfonamide
CID 59878668

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate (CID 134635123) is methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate is COC(=O)c1ccc(CC(=O)CCl)cc1C.
What is the InChIKey of methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
The InChIKey is FVAASTSKNSEBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-5-9(6-10(14)7-13)3-4-11(8)12(15)16-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate?
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate is sourced from PubChem (CID 134635123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).