(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile

C20H17NO2 — CID 9336325

IUPAC(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/C(C)=C/c1ccccc1
InChIInChI=1S/C20H17NO2/c1-15(12-16-8-4-3-5-9-16)13-17(14-21)20(22)18-10-6-7-11-19(18)23-2/h3-13H,1-2H3/b15-12+,17-13+
InChIKeyJNZMYWAVVYDFEF-KDOCSACZSA-N
MW303.36 g/mol
LogP4.43
Rot. Bonds5

About (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile

(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile (PubChem CID 9336325) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
PubChem CID9336325
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
SMILESCOc1ccccc1C(=O)/C(C#N)=C/C(C)=C/c1ccccc1
InChIInChI=1S/C20H17NO2/c1-15(12-16-8-4-3-5-9-16)13-17(14-21)20(22)18-10-6-7-11-19(18)23-2/h3-13H,1-2H3/b15-12+,17-13+
InChIKeyJNZMYWAVVYDFEF-KDOCSACZSA-N
XLogP4.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.43
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
CID 78648562
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
(E)-3-(1H-indol-3-yl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336304
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile (CID 9336325) is (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile is COc1ccccc1C(=O)/C(C#N)=C/C(C)=C/c1ccccc1.
What is the InChIKey of (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile?
The InChIKey is JNZMYWAVVYDFEF-KDOCSACZSA-N. The full InChI is InChI=1S/C20H17NO2/c1-15(12-16-8-4-3-5-9-16)13-17(14-21)20(22)18-10-6-7-11-19(18)23-2/h3-13H,1-2H3/b15-12+,17-13+.
What are the key properties of (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile?
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile has a molecular weight of 303.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 9336325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).