methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate

C16H12ClFO3 — CID 175334629

IUPACmethyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)OC1c1ccccc1Cl
InChIInChI=1S/C16H12ClFO3/c1-20-15(19)16(10-6-8-11(18)9-7-10)14(21-16)12-4-2-3-5-13(12)17/h2-9,14H,1H3
InChIKeyMTVMICNQOKRWCK-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.62
Rot. Bonds3

About methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate

methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate (PubChem CID 175334629) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate
PubChem CID175334629
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Namemethyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)OC1c1ccccc1Cl
InChIInChI=1S/C16H12ClFO3/c1-20-15(19)16(10-6-8-11(18)9-7-10)14(21-16)12-4-2-3-5-13(12)17/h2-9,14H,1H3
InChIKeyMTVMICNQOKRWCK-UHFFFAOYSA-N
XLogP3.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate (CID 175334629) is methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate is COC(=O)C1(c2ccc(F)cc2)OC1c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate?
The InChIKey is MTVMICNQOKRWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c1-20-15(19)16(10-6-8-11(18)9-7-10)14(21-16)12-4-2-3-5-13(12)17/h2-9,14H,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate?
methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate has a molecular weight of 306.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 175334629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).