methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate

C12H13ClO4 — CID 134648997

IUPACmethyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H13ClO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3-5H,6-7H2,1-2H3
InChIKeyXYUMHKREEWPHBV-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate

methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134648997) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134648997
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Namemethyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H13ClO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3-5H,6-7H2,1-2H3
InChIKeyXYUMHKREEWPHBV-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
CID 70566901
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate
CID 166266782
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 2-chloro-3-sulfanylbenzoate
CID 70148782
methyl 2-chloro-3-methoxybenzoate
CID 10262208
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate (CID 134648997) is methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1cccc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is XYUMHKREEWPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate?
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 256.68 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).