2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

C23H21NO — CID 67798474

IUPAC2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C)=C(C#N)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO/c1-16(2)20-14-22(25)17(3)21(15-24)23(20,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,1,14H2,2-3H3
InChIKeyUIPRCCKWQJEQPS-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.98
Rot. Bonds3

About 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (PubChem CID 67798474) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
PubChem CID67798474
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C)=C(C#N)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO/c1-16(2)20-14-22(25)17(3)21(15-24)23(20,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,1,14H2,2-3H3
InChIKeyUIPRCCKWQJEQPS-UHFFFAOYSA-N
XLogP4.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (CID 67798474) is 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is C=C(C)C1CC(=O)C(C)=C(C#N)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The InChIKey is UIPRCCKWQJEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-16(2)20-14-22(25)17(3)21(15-24)23(20,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,1,14H2,2-3H3.
What are the key properties of 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 67798474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).