2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

C23H21NO — CID 67798472

IUPAC2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C(c2ccccc2)c2ccccc2)=C(C#N)C1
InChIInChI=1S/C23H21NO/c1-16(2)19-13-20(15-24)23(21(25)14-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,22H,1,13-14H2,2H3
InChIKeyDUQOPJJTRVFCSZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.19
Rot. Bonds4

About 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (PubChem CID 67798472) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
PubChem CID67798472
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)C1CC(=O)C(C(c2ccccc2)c2ccccc2)=C(C#N)C1
InChIInChI=1S/C23H21NO/c1-16(2)19-13-20(15-24)23(21(25)14-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,22H,1,13-14H2,2H3
InChIKeyDUQOPJJTRVFCSZ-UHFFFAOYSA-N
XLogP5.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.19
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-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The IUPAC name of 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (CID 67798472) is 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The canonical SMILES for 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is C=C(C)C1CC(=O)C(C(c2ccccc2)c2ccccc2)=C(C#N)C1.
What is the InChIKey of 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The InChIKey is DUQOPJJTRVFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-16(2)19-13-20(15-24)23(21(25)14-19)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,22H,1,13-14H2,2H3.
What are the key properties of 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 67798472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).