(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile

C23H27NO2 — CID 143448226

IUPAC(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile
SMILESCCC(C)c1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C23H27NO2/c1-7-15(2)18-8-10-19(11-9-18)23(17(4)14-24)20-13-22(26-6)21(25-5)12-16(20)3/h8-13,15H,7H2,1-6H3/b23-17+
InChIKeyQLTIGSDUQAEGRU-HAVVHWLPSA-N
MW349.47 g/mol
LogP5.87
Rot. Bonds6

About (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile

(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile (PubChem CID 143448226) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile
PubChem CID143448226
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile
SMILESCCC(C)c1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C23H27NO2/c1-7-15(2)18-8-10-19(11-9-18)23(17(4)14-24)20-13-22(26-6)21(25-5)12-16(20)3/h8-13,15H,7H2,1-6H3/b23-17+
InChIKeyQLTIGSDUQAEGRU-HAVVHWLPSA-N
XLogP5.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
CID 143448201
butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
CID 143448200
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile (CID 143448226) is (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile is CCC(C)c1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1.
What is the InChIKey of (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile?
The InChIKey is QLTIGSDUQAEGRU-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H27NO2/c1-7-15(2)18-8-10-19(11-9-18)23(17(4)14-24)20-13-22(26-6)21(25-5)12-16(20)3/h8-13,15H,7H2,1-6H3/b23-17+.
What are the key properties of (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile?
(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile has a molecular weight of 349.47 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 143448226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).