4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile

C18H15NO — CID 4811071

IUPAC4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1ccc(C(=O)C=Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H15NO/c1-13-3-9-17(11-14(13)2)18(20)10-8-15-4-6-16(12-19)7-5-15/h3-11H,1-2H3
InChIKeyIGDICNZGRMLTNC-UHFFFAOYSA-N
MW261.32 g/mol
LogP4.07
Rot. Bonds3

About 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile

4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 4811071) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID4811071
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1ccc(C(=O)C=Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H15NO/c1-13-3-9-17(11-14(13)2)18(20)10-8-15-4-6-16(12-19)7-5-15/h3-11H,1-2H3
InChIKeyIGDICNZGRMLTNC-UHFFFAOYSA-N
XLogP4.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
CID 60603826
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile (CID 4811071) is 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile is Cc1ccc(C(=O)C=Cc2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is IGDICNZGRMLTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-13-3-9-17(11-14(13)2)18(20)10-8-15-4-6-16(12-19)7-5-15/h3-11H,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 4811071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).