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

C16H13NO3 — CID 43213407

IUPAC3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(OCc2cccc(C#N)c2)c(C=O)c1
InChIInChI=1S/C16H13NO3/c1-19-15-5-6-16(14(8-15)10-18)20-11-13-4-2-3-12(7-13)9-17/h2-8,10H,11H2,1H3
InChIKeyIHNYPPOZBQUYMS-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.96
Rot. Bonds5

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

3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile (PubChem CID 43213407) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
PubChem CID43213407
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(OCc2cccc(C#N)c2)c(C=O)c1
InChIInChI=1S/C16H13NO3/c1-19-15-5-6-16(14(8-15)10-18)20-11-13-4-2-3-12(7-13)9-17/h2-8,10H,11H2,1H3
InChIKeyIHNYPPOZBQUYMS-UHFFFAOYSA-N
XLogP2.96
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.96
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

2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 103758787
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
CID 61269472
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184
2-[(4-methoxyphenyl)methoxy]-5-(2-trimethylsilylethynyl)benzaldehyde
CID 172541807

Frequently Asked Questions

What is the IUPAC name of 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile (CID 43213407) is 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile is COc1ccc(OCc2cccc(C#N)c2)c(C=O)c1.
What is the InChIKey of 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is IHNYPPOZBQUYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-15-5-6-16(14(8-15)10-18)20-11-13-4-2-3-12(7-13)9-17/h2-8,10H,11H2,1H3.
What are the key properties of 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 267.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43213407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).