methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate

C14H15Cl3O2 — CID 83925208

IUPACmethyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl3O2/c1-7(5-8-6-9(8)14(18)19-2)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyLBYNXBUDCYNTLX-UHFFFAOYSA-N
MW321.63 g/mol
LogP4.95
Rot. Bonds4

About methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate

methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate (PubChem CID 83925208) has the molecular formula C14H15Cl3O2 and a molecular weight of 321.63 g/mol. Its IUPAC name is methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate
PubChem CID83925208
Molecular FormulaC14H15Cl3O2
Molecular Weight321.63 g/mol
Exact Mass320.01
IUPAC Namemethyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl3O2/c1-7(5-8-6-9(8)14(18)19-2)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyLBYNXBUDCYNTLX-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]cyclopropane-1-carboxylate
CID 83940553
methyl 2-[2-(2,6-dichlorophenyl)butyl]cyclopropane-1-carboxylate
CID 83924997
methyl 2-[2-(4-hydroxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83930458
methyl 2-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]cyclopropane-1-carboxylate
CID 83922326
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
methyl 2-[2-(2-methoxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83929095
methyl 2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylate
CID 83928797
methyl 2-[2-(4-ethylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83927264
methyl 2-[2-(2,3-difluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83925556
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxylate
CID 83922196
methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83926526
methyl 2-[2-(5-tert-butyl-2-methylphenyl)propyl]cyclopropane-1-carboxylate
CID 83935426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate (CID 83925208) is methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate is COC(=O)C1CC1CC(C)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate?
The InChIKey is LBYNXBUDCYNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3O2/c1-7(5-8-6-9(8)14(18)19-2)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate?
methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate has a molecular weight of 321.63 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 83925208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).