(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

C20H19NO4 — CID 8828201

IUPAC(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2cccc(C)c2)c(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-13-6-5-7-14(10-13)18(22)16(12-21)11-15-8-9-17(23-2)20(25-4)19(15)24-3/h5-11H,1-4H3/b16-11+
InChIKeyUTTLNUVPQVRDDT-LFIBNONCSA-N
MW337.38 g/mol
LogP3.81
Rot. Bonds6

About (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 8828201) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID8828201
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)c2cccc(C)c2)c(OC)c1OC
InChIInChI=1S/C20H19NO4/c1-13-6-5-7-14(10-13)18(22)16(12-21)11-15-8-9-17(23-2)20(25-4)19(15)24-3/h5-11H,1-4H3/b16-11+
InChIKeyUTTLNUVPQVRDDT-LFIBNONCSA-N
XLogP3.81
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046452
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 8828201) is (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)c2cccc(C)c2)c(OC)c1OC.
What is the InChIKey of (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UTTLNUVPQVRDDT-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-6-5-7-14(10-13)18(22)16(12-21)11-15-8-9-17(23-2)20(25-4)19(15)24-3/h5-11H,1-4H3/b16-11+.
What are the key properties of (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 337.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 8828201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).