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

C18H15NO3 — CID 7947742

IUPAC4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15NO3/c1-21-17-10-8-15(11-18(17)22-2)16(20)9-7-13-3-5-14(12-19)6-4-13/h3-11H,1-2H3/b9-7+
InChIKeyFXRZUYOVRPPVJO-VQHVLOKHSA-N
MW293.32 g/mol
LogP3.47
Rot. Bonds5

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

4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 7947742) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID7947742
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15NO3/c1-21-17-10-8-15(11-18(17)22-2)16(20)9-7-13-3-5-14(12-19)6-4-13/h3-11H,1-2H3/b9-7+
InChIKeyFXRZUYOVRPPVJO-VQHVLOKHSA-N
XLogP3.47
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
CID 60603826
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile (CID 7947742) is 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile is COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is FXRZUYOVRPPVJO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15NO3/c1-21-17-10-8-15(11-18(17)22-2)16(20)9-7-13-3-5-14(12-19)6-4-13/h3-11H,1-2H3/b9-7+.
What are the key properties of 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 293.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 7947742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).