3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C17H14FNO2 — CID 4210585

IUPAC3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1OCc1ccccc1F
InChIInChI=1S/C17H14FNO2/c1-20-17-11-13(5-4-10-19)8-9-16(17)21-12-14-6-2-3-7-15(14)18/h2-9,11H,12H2,1H3
InChIKeyWGGJLZRZVWSGFY-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.95
Rot. Bonds5

About 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 4210585) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID4210585
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1OCc1ccccc1F
InChIInChI=1S/C17H14FNO2/c1-20-17-11-13(5-4-10-19)8-9-16(17)21-12-14-6-2-3-7-15(14)18/h2-9,11H,12H2,1H3
InChIKeyWGGJLZRZVWSGFY-UHFFFAOYSA-N
XLogP3.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(E)-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6295779
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109516
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 1018502
3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3588353
4-[(2-fluorophenyl)methoxy]-3-methoxyaniline
CID 62109774
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 6092087
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1251615
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 175170702
N-(3,4-dichlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 3388817
(2S)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126200771

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 4210585) is 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=CC#N)ccc1OCc1ccccc1F.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is WGGJLZRZVWSGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-20-17-11-13(5-4-10-19)8-9-16(17)21-12-14-6-2-3-7-15(14)18/h2-9,11H,12H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 283.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 4210585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).