2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate

C13H13Cl3O2 — CID 141304170

IUPAC2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
SMILESCC1CC1CCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3O2/c1-7-4-8(7)2-3-18-13(17)10-5-9(14)6-11(15)12(10)16/h5-8H,2-4H2,1H3
InChIKeyLHTSMZKPVMCMJU-UHFFFAOYSA-N
MW307.60 g/mol
LogP4.85
Rot. Bonds4

About 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate

2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate (PubChem CID 141304170) has the molecular formula C13H13Cl3O2 and a molecular weight of 307.60 g/mol. Its IUPAC name is 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Name2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
PubChem CID141304170
Molecular FormulaC13H13Cl3O2
Molecular Weight307.60 g/mol
Exact Mass306.00
IUPAC Name2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
SMILESCC1CC1CCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3O2/c1-7-4-8(7)2-3-18-13(17)10-5-9(14)6-11(15)12(10)16/h5-8H,2-4H2,1H3
InChIKeyLHTSMZKPVMCMJU-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-propylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304174
2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
CID 141304096
2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
CID 141304099
propyl 2,3,5-trichlorobenzoate
CID 22448170
2-(2-propylcyclopropyl)propyl 2,3,5-trichlorobenzoate
CID 141304097
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate?
The IUPAC name of 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate (CID 141304170) is 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate?
The canonical SMILES for 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate is CC1CC1CCOC(=O)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate?
The InChIKey is LHTSMZKPVMCMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O2/c1-7-4-8(7)2-3-18-13(17)10-5-9(14)6-11(15)12(10)16/h5-8H,2-4H2,1H3.
What are the key properties of 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate?
2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate has a molecular weight of 307.60 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 141304170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).