(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile

C20H19NO2 — CID 8828969

IUPAC(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C20H19NO2/c1-13-9-15(3)17(10-14(13)2)11-18(12-21)20(22)16-5-7-19(23-4)8-6-16/h5-11H,1-4H3/b18-11+
InChIKeyBKSMYRIXCBGSKH-WOJGMQOQSA-N
MW305.38 g/mol
LogP4.41
Rot. Bonds4

About (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile

(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile (PubChem CID 8828969) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
PubChem CID8828969
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C20H19NO2/c1-13-9-15(3)17(10-14(13)2)11-18(12-21)20(22)16-5-7-19(23-4)8-6-16/h5-11H,1-4H3/b18-11+
InChIKeyBKSMYRIXCBGSKH-WOJGMQOQSA-N
XLogP4.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
methyl 4-[5-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 70691796
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile (CID 8828969) is (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/c2cc(C)c(C)cc2C)cc1.
What is the InChIKey of (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The InChIKey is BKSMYRIXCBGSKH-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-9-15(3)17(10-14(13)2)11-18(12-21)20(22)16-5-7-19(23-4)8-6-16/h5-11H,1-4H3/b18-11+.
What are the key properties of (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile has a molecular weight of 305.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 8828969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).