2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile

C18H15NO2 — CID 4828488

IUPAC2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)C(C#N)=Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H15NO2/c1-13-4-3-5-14(10-13)11-16(12-19)18(20)15-6-8-17(21-2)9-7-15/h3-11H,1-2H3
InChIKeyWDKPHIPRVLZHEN-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.79
Rot. Bonds4

About 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile

2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile (PubChem CID 4828488) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
PubChem CID4828488
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)C(C#N)=Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H15NO2/c1-13-4-3-5-14(10-13)11-16(12-19)18(20)15-6-8-17(21-2)9-7-15/h3-11H,1-2H3
InChIKeyWDKPHIPRVLZHEN-UHFFFAOYSA-N
XLogP3.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.79
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

(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
1-[2,2-bis(4-methoxyphenyl)ethenyl]-3-methylbenzene
CID 162409717
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile (CID 4828488) is 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile is COc1ccc(C(=O)C(C#N)=Cc2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is WDKPHIPRVLZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-13-4-3-5-14(10-13)11-16(12-19)18(20)15-6-8-17(21-2)9-7-15/h3-11H,1-2H3.
What are the key properties of 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile?
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 277.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4828488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).