methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate

C16H19ClO3 — CID 88774912

IUPACmethyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(C3CCCCC3)c(Cl)c2)CO1
InChIInChI=1S/C16H19ClO3/c1-19-15(18)16(10-20-16)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3
InChIKeyCLCSFAJRFFGZBC-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate

methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate (PubChem CID 88774912) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate
PubChem CID88774912
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(c2ccc(C3CCCCC3)c(Cl)c2)CO1
InChIInChI=1S/C16H19ClO3/c1-19-15(18)16(10-20-16)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3
InChIKeyCLCSFAJRFFGZBC-UHFFFAOYSA-N
XLogP3.79
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.79
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 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate (CID 88774912) is methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate is COC(=O)C1(c2ccc(C3CCCCC3)c(Cl)c2)CO1.
What is the InChIKey of methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate?
The InChIKey is CLCSFAJRFFGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-19-15(18)16(10-20-16)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3.
What are the key properties of methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate?
methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate has a molecular weight of 294.78 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-cyclohexylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 88774912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).