3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile

C17H12FNO2 — CID 76862992

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1F
InChIInChI=1S/C17H12FNO2/c1-21-17-8-6-12(10-15(17)18)5-7-16(20)14-4-2-3-13(9-14)11-19/h2-10H,1H3
InChIKeyOVKVPMQKWWOKBG-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.60
Rot. Bonds4

About 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile

3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 76862992) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID76862992
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1F
InChIInChI=1S/C17H12FNO2/c1-21-17-8-6-12(10-15(17)18)5-7-16(20)14-4-2-3-13(9-14)11-19/h2-10H,1H3
InChIKeyOVKVPMQKWWOKBG-UHFFFAOYSA-N
XLogP3.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 76862912
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile (CID 76862992) is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile is COc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is OVKVPMQKWWOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-21-17-8-6-12(10-15(17)18)5-7-16(20)14-4-2-3-13(9-14)11-19/h2-10H,1H3.
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile?
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 76862992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).