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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Related Compounds

6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 135361431
5-[[6-[[3-[3-[[6-[(5-cyano-3-pyridinyl)methoxy]-5-formyl-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-formyl-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 135361569
5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde
CID 172791447
6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde
CID 135361981
2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane
CID 142459825
2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite
CID 142459826
N-(3-aminopropyl)acetamide;deuterio(fluoro)methane;2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridine-3-carbaldehyde;N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethyl]acetamide;hydrochloride
CID 159051568
6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-trimethylsilylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde
CID 140933657
5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 153325925
3-[[2-methoxy-6-[[3-[3-[[6-methoxy-5-[(3-oxobutylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]propanamide
CID 162033449
N'-[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]acetohydrazide
CID 166544455
4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
CID 135361206

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).