4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol

C12H11ClO2 — CID 102516547

IUPAC4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(Cl)cc1)C1CO1
InChIInChI=1S/C12H11ClO2/c1-12(14,11-8-15-11)7-6-9-2-4-10(13)5-3-9/h2-5,11,14H,8H2,1H3
InChIKeyJBOMXDJQZFAKEC-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.84
Rot. Bonds1

About 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol

4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol (PubChem CID 102516547) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol
PubChem CID102516547
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(Cl)cc1)C1CO1
InChIInChI=1S/C12H11ClO2/c1-12(14,11-8-15-11)7-6-9-2-4-10(13)5-3-9/h2-5,11,14H,8H2,1H3
InChIKeyJBOMXDJQZFAKEC-UHFFFAOYSA-N
XLogP1.84
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol (CID 102516547) is 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol is CC(O)(C#Cc1ccc(Cl)cc1)C1CO1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol?
The InChIKey is JBOMXDJQZFAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-12(14,11-8-15-11)7-6-9-2-4-10(13)5-3-9/h2-5,11,14H,8H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol?
4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol has a molecular weight of 222.67 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 102516547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).