methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate

C12H12Cl2O4 — CID 70566901

IUPACmethyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1ccc(Cl)c(Cl)c1C(=O)OC
InChIInChI=1S/C12H12Cl2O4/c1-17-9(15)6-4-7-3-5-8(13)11(14)10(7)12(16)18-2/h3,5H,4,6H2,1-2H3
InChIKeyPYELXCWMOXCHBC-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.89
Rot. Bonds4

About methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate

methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 70566901) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
PubChem CID70566901
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namemethyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1ccc(Cl)c(Cl)c1C(=O)OC
InChIInChI=1S/C12H12Cl2O4/c1-17-9(15)6-4-7-3-5-8(13)11(14)10(7)12(16)18-2/h3,5H,4,6H2,1-2H3
InChIKeyPYELXCWMOXCHBC-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate (CID 70566901) is methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1ccc(Cl)c(Cl)c1C(=O)OC.
What is the InChIKey of methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is PYELXCWMOXCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-17-9(15)6-4-7-3-5-8(13)11(14)10(7)12(16)18-2/h3,5H,4,6H2,1-2H3.
What are the key properties of methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate?
methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 291.13 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 70566901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).