2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile

C22H18N2O3 — CID 174997508

IUPAC2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile
SMILESCOc1nc(OCc2cccc(-c3ccccc3C#N)c2C)ccc1C=O
InChIInChI=1S/C22H18N2O3/c1-15-18(14-27-21-11-10-17(13-25)22(24-21)26-2)7-5-9-19(15)20-8-4-3-6-16(20)12-23/h3-11,13H,14H2,1-2H3
InChIKeyLQXIAYWEVHUTMK-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.33
Rot. Bonds6

About 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile

2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile (PubChem CID 174997508) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile
PubChem CID174997508
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile
SMILESCOc1nc(OCc2cccc(-c3ccccc3C#N)c2C)ccc1C=O
InChIInChI=1S/C22H18N2O3/c1-15-18(14-27-21-11-10-17(13-25)22(24-21)26-2)7-5-9-19(15)20-8-4-3-6-16(20)12-23/h3-11,13H,14H2,1-2H3
InChIKeyLQXIAYWEVHUTMK-UHFFFAOYSA-N
XLogP4.33
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile (CID 174997508) is 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile is COc1nc(OCc2cccc(-c3ccccc3C#N)c2C)ccc1C=O.
What is the InChIKey of 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
The InChIKey is LQXIAYWEVHUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-15-18(14-27-21-11-10-17(13-25)22(24-21)26-2)7-5-9-19(15)20-8-4-3-6-16(20)12-23/h3-11,13H,14H2,1-2H3.
What are the key properties of 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile?
2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 174997508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).