3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile

C16H12FNO3 — CID 24706374

IUPAC3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)ccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FNO3/c1-20-16-7-12(9-19)3-5-15(16)21-10-13-4-2-11(8-18)6-14(13)17/h2-7,9H,10H2,1H3
InChIKeyXANVCBZRXLUGGH-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.10
Rot. Bonds5

About 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile

3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile (PubChem CID 24706374) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
PubChem CID24706374
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(C=O)ccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FNO3/c1-20-16-7-12(9-19)3-5-15(16)21-10-13-4-2-11(8-18)6-14(13)17/h2-7,9H,10H2,1H3
InChIKeyXANVCBZRXLUGGH-UHFFFAOYSA-N
XLogP3.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile (CID 24706374) is 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile is COc1cc(C=O)ccc1OCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is XANVCBZRXLUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-16-7-12(9-19)3-5-15(16)21-10-13-4-2-11(8-18)6-14(13)17/h2-7,9H,10H2,1H3.
What are the key properties of 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile?
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 285.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 24706374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).