butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

C24H31NO4 — CID 143448200

IUPACbutan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCCCCO.COc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C20H21NO3.C4H10O/c1-13-10-18(23-4)19(24-5)11-17(13)20(14(2)12-21)15-6-8-16(22-3)9-7-15;1-2-3-4-5/h6-11H,1-5H3;5H,2-4H2,1H3/b20-14+;
InChIKeyIWYUWCGADKOYHN-RANVTSCRSA-N
MW397.52 g/mol
LogP5.14
Rot. Bonds7

About butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile (PubChem CID 143448200) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Namebutan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
PubChem CID143448200
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namebutan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCCCCO.COc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C20H21NO3.C4H10O/c1-13-10-18(23-4)19(24-5)11-17(13)20(14(2)12-21)15-6-8-16(22-3)9-7-15;1-2-3-4-5/h6-11H,1-5H3;5H,2-4H2,1H3/b20-14+;
InChIKeyIWYUWCGADKOYHN-RANVTSCRSA-N
XLogP5.14
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile
CID 143448226
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
CID 58741645
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
CID 154138757
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
ethyl 4-cyano-5,5-bis(4-methoxyphenyl)-2-methylpent-4-enoate
CID 139692656
(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile
CID 102146061
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile (CID 143448200) is butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile is CCCCO.COc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1.
What is the InChIKey of butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The InChIKey is IWYUWCGADKOYHN-RANVTSCRSA-N. The full InChI is InChI=1S/C20H21NO3.C4H10O/c1-13-10-18(23-4)19(24-5)11-17(13)20(14(2)12-21)15-6-8-16(22-3)9-7-15;1-2-3-4-5/h6-11H,1-5H3;5H,2-4H2,1H3/b20-14+;.
What are the key properties of butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile has a molecular weight of 397.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 143448200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).