2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane

C12H15ClO2 — CID 54042646

IUPAC2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane
SMILESCC(C)OC(c1ccc(Cl)cc1)C1CO1
InChIInChI=1S/C12H15ClO2/c1-8(2)15-12(11-7-14-11)9-3-5-10(13)6-4-9/h3-6,8,11-12H,7H2,1-2H3
InChIKeyLNKQRJCMNKYTCR-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.20
Rot. Bonds4

About 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane

2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane (PubChem CID 54042646) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane
PubChem CID54042646
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane
SMILESCC(C)OC(c1ccc(Cl)cc1)C1CO1
InChIInChI=1S/C12H15ClO2/c1-8(2)15-12(11-7-14-11)9-3-5-10(13)6-4-9/h3-6,8,11-12H,7H2,1-2H3
InChIKeyLNKQRJCMNKYTCR-UHFFFAOYSA-N
XLogP3.20
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane?
The IUPAC name of 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane (CID 54042646) is 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane.
What is the SMILES notation for 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane?
The canonical SMILES for 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane is CC(C)OC(c1ccc(Cl)cc1)C1CO1.
What is the InChIKey of 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane?
The InChIKey is LNKQRJCMNKYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(2)15-12(11-7-14-11)9-3-5-10(13)6-4-9/h3-6,8,11-12H,7H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane?
2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane has a molecular weight of 226.70 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-propan-2-yloxymethyl]oxirane is sourced from PubChem (CID 54042646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).