3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile

C16H12FNO3 — CID 115955743

IUPAC3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1c(F)cccc1C=O
InChIInChI=1S/C16H12FNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3
InChIKeyYGQGXBVSCCNQTN-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile

3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile (PubChem CID 115955743) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
PubChem CID115955743
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1c(F)cccc1C=O
InChIInChI=1S/C16H12FNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3
InChIKeyYGQGXBVSCCNQTN-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

3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955624
2-[(2,5-difluorophenyl)methoxy]-3-fluorobenzaldehyde
CID 112611763
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 115961835
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzaldehyde
CID 112611712

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile (CID 115955743) is 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1c(F)cccc1C=O.
What is the InChIKey of 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
The InChIKey is YGQGXBVSCCNQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-15-6-5-11(8-18)7-13(15)10-21-16-12(9-19)3-2-4-14(16)17/h2-7,9H,10H2,1H3.
What are the key properties of 3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile?
3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile 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-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 115955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).