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

C20H21NO3 — CID 143448201

IUPAC(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCOc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C20H21NO3/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/h6-11H,1-5H3/b20-14+
InChIKeyBKAPNLBXIWAZIJ-XSFVSMFZSA-N
MW323.39 g/mol
LogP4.37
Rot. Bonds5

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

(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile (PubChem CID 143448201) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
PubChem CID143448201
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
SMILESCOc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C20H21NO3/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/h6-11H,1-5H3/b20-14+
InChIKeyBKAPNLBXIWAZIJ-XSFVSMFZSA-N
XLogP4.37
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
CID 143448200
(E)-3-(4-butan-2-ylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enenitrile
CID 143448226
2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
CID 154138757
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
CID 82078956
3-(4,5-dimethoxy-2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 4282383
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile (CID 143448201) is (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile is COc1ccc(/C(=C(/C)C#N)c2cc(OC)c(OC)cc2C)cc1.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
The InChIKey is BKAPNLBXIWAZIJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C20H21NO3/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/h6-11H,1-5H3/b20-14+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile?
(E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile has a molecular weight of 323.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-methylphenyl)-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 143448201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).