(2-methylphenyl) 3,4-dichlorobutanoate

C11H12Cl2O2 — CID 175207800

IUPAC(2-methylphenyl) 3,4-dichlorobutanoate
SMILESCc1ccccc1OC(=O)CC(Cl)CCl
InChIInChI=1S/C11H12Cl2O2/c1-8-4-2-3-5-10(8)15-11(14)6-9(13)7-12/h2-5,9H,6-7H2,1H3
InChIKeyCRQACDXXZQNNGY-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.14
Rot. Bonds4

About (2-methylphenyl) 3,4-dichlorobutanoate

(2-methylphenyl) 3,4-dichlorobutanoate (PubChem CID 175207800) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is (2-methylphenyl) 3,4-dichlorobutanoate.

Molecular Properties

Compound Name(2-methylphenyl) 3,4-dichlorobutanoate
PubChem CID175207800
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name(2-methylphenyl) 3,4-dichlorobutanoate
SMILESCc1ccccc1OC(=O)CC(Cl)CCl
InChIInChI=1S/C11H12Cl2O2/c1-8-4-2-3-5-10(8)15-11(14)6-9(13)7-12/h2-5,9H,6-7H2,1H3
InChIKeyCRQACDXXZQNNGY-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 3-sulfanylbutanoate
CID 118306824
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-methylphenyl) 4-methylpentanoate
CID 78776879
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
[2-(2,3-dichloropropyl)phenyl] N-methylcarbamate
CID 54093839
(2-methylphenyl) 2-(propanoylamino)acetate
CID 110670244
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
(2-methylphenyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 110670281

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3,4-dichlorobutanoate?
The IUPAC name of (2-methylphenyl) 3,4-dichlorobutanoate (CID 175207800) is (2-methylphenyl) 3,4-dichlorobutanoate.
What is the SMILES notation for (2-methylphenyl) 3,4-dichlorobutanoate?
The canonical SMILES for (2-methylphenyl) 3,4-dichlorobutanoate is Cc1ccccc1OC(=O)CC(Cl)CCl.
What is the InChIKey of (2-methylphenyl) 3,4-dichlorobutanoate?
The InChIKey is CRQACDXXZQNNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-8-4-2-3-5-10(8)15-11(14)6-9(13)7-12/h2-5,9H,6-7H2,1H3.
What are the key properties of (2-methylphenyl) 3,4-dichlorobutanoate?
(2-methylphenyl) 3,4-dichlorobutanoate has a molecular weight of 247.12 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3,4-dichlorobutanoate is sourced from PubChem (CID 175207800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).