ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile

C31H42N2O — CID 144504164

IUPACethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2ccc(C#N)cc2)=N/C)cc1C(=C)C.CC.CC
InChIInChI=1S/C27H30N2O.2C2H6/c1-7-21-12-13-23(16-24(21)19(2)3)25(29-6)17-27(4,5)15-14-26(30)22-10-8-20(18-28)9-11-22;2*1-2/h7-13,16H,1-2,14-15,17H2,3-6H3;2*1-2H3/b29-25+;;
InChIKeyMTOYPLNVZJNZAA-UAJPIOKXSA-N
MW458.69 g/mol
LogP8.79
Rot. Bonds9

About ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile

ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile (PubChem CID 144504164) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile
PubChem CID144504164
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Nameethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2ccc(C#N)cc2)=N/C)cc1C(=C)C.CC.CC
InChIInChI=1S/C27H30N2O.2C2H6/c1-7-21-12-13-23(16-24(21)19(2)3)25(29-6)17-27(4,5)15-14-26(30)22-10-8-20(18-28)9-11-22;2*1-2/h7-13,16H,1-2,14-15,17H2,3-6H3;2*1-2H3/b29-25+;;
InChIKeyMTOYPLNVZJNZAA-UAJPIOKXSA-N
XLogP8.79
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile 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 ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile?
The IUPAC name of ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile (CID 144504164) is ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile.
What is the SMILES notation for ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile?
The canonical SMILES for ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile is C=Cc1ccc(/C(CC(C)(C)CCC(=O)c2ccc(C#N)cc2)=N/C)cc1C(=C)C.CC.CC.
What is the InChIKey of ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile?
The InChIKey is MTOYPLNVZJNZAA-UAJPIOKXSA-N. The full InChI is InChI=1S/C27H30N2O.2C2H6/c1-7-21-12-13-23(16-24(21)19(2)3)25(29-6)17-27(4,5)15-14-26(30)22-10-8-20(18-28)9-11-22;2*1-2/h7-13,16H,1-2,14-15,17H2,3-6H3;2*1-2H3/b29-25+;;.
What are the key properties of ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile?
ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile has a molecular weight of 458.69 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile is sourced from PubChem (CID 144504164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).