methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate

C12H12Cl2O3 — CID 134648612

IUPACmethyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1CCl
InChIInChI=1S/C12H12Cl2O3/c1-17-12(16)11-3-2-8(4-9(11)6-13)5-10(15)7-14/h2-4H,5-7H2,1H3
InChIKeyBNLRFXPQMTVCAQ-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate

methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate (PubChem CID 134648612) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
PubChem CID134648612
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Namemethyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CCl)cc1CCl
InChIInChI=1S/C12H12Cl2O3/c1-17-12(16)11-3-2-8(4-9(11)6-13)5-10(15)7-14/h2-4H,5-7H2,1H3
InChIKeyBNLRFXPQMTVCAQ-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.56
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

methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate (CID 134648612) is methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate is COC(=O)c1ccc(CC(=O)CCl)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate?
The InChIKey is BNLRFXPQMTVCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-17-12(16)11-3-2-8(4-9(11)6-13)5-10(15)7-14/h2-4H,5-7H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate?
methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate has a molecular weight of 275.13 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 134648612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).