methyl 2-chloro-3-(4-chlorophenyl)propanoate

C10H10Cl2O2 — CID 26693

IUPACmethyl 2-chloro-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
InChIKeyYJKIALIXRCSISK-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-chloro-3-(4-chlorophenyl)propanoate

methyl 2-chloro-3-(4-chlorophenyl)propanoate (PubChem CID 26693) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-chlorophenyl)propanoate
PubChem CID26693
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Namemethyl 2-chloro-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
InChIKeyYJKIALIXRCSISK-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(4-chlorophenyl)propanoate (CID 26693) is methyl 2-chloro-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(4-chlorophenyl)propanoate is COC(=O)C(Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The InChIKey is YJKIALIXRCSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-chloro-3-(4-chlorophenyl)propanoate?
methyl 2-chloro-3-(4-chlorophenyl)propanoate has a molecular weight of 233.09 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 26693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).