[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate

C20H21ClO2 — CID 71697729

IUPAC[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate
SMILESCC(=O)O/C(C#CC(Cl)=C1CCCCC1)=C(\C)c1ccccc1
InChIInChI=1S/C20H21ClO2/c1-15(17-9-5-3-6-10-17)20(23-16(2)22)14-13-19(21)18-11-7-4-8-12-18/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/b20-15+
InChIKeyNGYIRUPTSLJGFJ-HMMYKYKNSA-N
MW328.84 g/mol
LogP5.44
Rot. Bonds2

About [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate

[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate (PubChem CID 71697729) has the molecular formula C20H21ClO2 and a molecular weight of 328.84 g/mol. Its IUPAC name is [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate
PubChem CID71697729
Molecular FormulaC20H21ClO2
Molecular Weight328.84 g/mol
Exact Mass328.12
IUPAC Name[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate
SMILESCC(=O)O/C(C#CC(Cl)=C1CCCCC1)=C(\C)c1ccccc1
InChIInChI=1S/C20H21ClO2/c1-15(17-9-5-3-6-10-17)20(23-16(2)22)14-13-19(21)18-11-7-4-8-12-18/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/b20-15+
InChIKeyNGYIRUPTSLJGFJ-HMMYKYKNSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate?
The IUPAC name of [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate (CID 71697729) is [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate.
What is the SMILES notation for [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate?
The canonical SMILES for [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate is CC(=O)O/C(C#CC(Cl)=C1CCCCC1)=C(\C)c1ccccc1.
What is the InChIKey of [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate?
The InChIKey is NGYIRUPTSLJGFJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H21ClO2/c1-15(17-9-5-3-6-10-17)20(23-16(2)22)14-13-19(21)18-11-7-4-8-12-18/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/b20-15+.
What are the key properties of [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate?
[(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate has a molecular weight of 328.84 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-chloro-6-cyclohexylidene-2-phenylhex-2-en-4-yn-3-yl] acetate is sourced from PubChem (CID 71697729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).