3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile

C17H15NO3 — CID 103760374

IUPAC3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
SMILESCOc1ccc(C=O)cc1COc1cc(C#N)ccc1C
InChIInChI=1S/C17H15NO3/c1-12-3-4-13(9-18)8-17(12)21-11-15-7-14(10-19)5-6-16(15)20-2/h3-8,10H,11H2,1-2H3
InChIKeyIQEPPUCMWIJABC-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.27
Rot. Bonds5

About 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile

3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile (PubChem CID 103760374) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
PubChem CID103760374
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
SMILESCOc1ccc(C=O)cc1COc1cc(C#N)ccc1C
InChIInChI=1S/C17H15NO3/c1-12-3-4-13(9-18)8-17(12)21-11-15-7-14(10-19)5-6-16(15)20-2/h3-8,10H,11H2,1-2H3
InChIKeyIQEPPUCMWIJABC-UHFFFAOYSA-N
XLogP3.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.27
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-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
CID 60778594
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
4-[4-[(5-formyl-2-methoxyphenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586229
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764

Frequently Asked Questions

What is the IUPAC name of 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile (CID 103760374) is 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile is COc1ccc(C=O)cc1COc1cc(C#N)ccc1C.
What is the InChIKey of 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile?
The InChIKey is IQEPPUCMWIJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-3-4-13(9-18)8-17(12)21-11-15-7-14(10-19)5-6-16(15)20-2/h3-8,10H,11H2,1-2H3.
What are the key properties of 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile?
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 103760374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).