(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol

C21H19ClO — CID 24777207

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol
SMILESOC1(C#Cc2ccccc2)CCCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClO/c22-20-11-9-18(10-12-20)16-19-8-4-5-14-21(19,23)15-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,16,23H,4-5,8,14H2/b19-16+
InChIKeyJJHNHPJROOHUSZ-KNTRCKAVSA-N
MW322.84 g/mol
LogP5.08
Rot. Bonds1

About (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol

(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol (PubChem CID 24777207) has the molecular formula C21H19ClO and a molecular weight of 322.84 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol
PubChem CID24777207
Molecular FormulaC21H19ClO
Molecular Weight322.84 g/mol
Exact Mass322.11
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol
SMILESOC1(C#Cc2ccccc2)CCCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClO/c22-20-11-9-18(10-12-20)16-19-8-4-5-14-21(19,23)15-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,16,23H,4-5,8,14H2/b19-16+
InChIKeyJJHNHPJROOHUSZ-KNTRCKAVSA-N
XLogP5.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol (CID 24777207) is (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol is OC1(C#Cc2ccccc2)CCCC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol?
The InChIKey is JJHNHPJROOHUSZ-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H19ClO/c22-20-11-9-18(10-12-20)16-19-8-4-5-14-21(19,23)15-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,16,23H,4-5,8,14H2/b19-16+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol?
(2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol has a molecular weight of 322.84 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]-1-(2-phenylethynyl)cyclohexan-1-ol is sourced from PubChem (CID 24777207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).