methyl 3-(3,4-dichlorophenyl)propanoate

C10H10Cl2O2 — CID 14177100

IUPACmethyl 3-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5H2,1H3
InChIKeyXEZJYFIONVJYSX-UHFFFAOYSA-N
MW233.09 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-(3,4-dichlorophenyl)propanoate

methyl 3-(3,4-dichlorophenyl)propanoate (PubChem CID 14177100) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is methyl 3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dichlorophenyl)propanoate
PubChem CID14177100
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Namemethyl 3-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5H2,1H3
InChIKeyXEZJYFIONVJYSX-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl 3-(3,4-dichlorophenyl)propanoate (CID 14177100) is methyl 3-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl 3-(3,4-dichlorophenyl)propanoate is COC(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-(3,4-dichlorophenyl)propanoate?
The InChIKey is XEZJYFIONVJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(3,4-dichlorophenyl)propanoate?
methyl 3-(3,4-dichlorophenyl)propanoate has a molecular weight of 233.09 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 14177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).