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

C29H23N3O6 — CID 134240614

IUPAC2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C#N)c2)ccc1C=O
InChIInChI=1S/C29H23N3O6/c1-35-28-21(15-33)9-11-26(31-28)37-17-19-5-3-6-20(13-19)24-8-4-7-23(25(24)14-30)18-38-27-12-10-22(16-34)29(32-27)36-2/h3-13,15-16H,17-18H2,1-2H3
InChIKeyUESWLPKZKLGUQC-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.82
Rot. Bonds11

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

2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile (PubChem CID 134240614) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile
PubChem CID134240614
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C#N)c2)ccc1C=O
InChIInChI=1S/C29H23N3O6/c1-35-28-21(15-33)9-11-26(31-28)37-17-19-5-3-6-20(13-19)24-8-4-7-23(25(24)14-30)18-38-27-12-10-22(16-34)29(32-27)36-2/h3-13,15-16H,17-18H2,1-2H3
InChIKeyUESWLPKZKLGUQC-UHFFFAOYSA-N
XLogP4.82
TPSA120.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-YL)methoxy)nicotinaldehyde
CID 117941962
6,6'-(((2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl) bis (methylene)) bis (oxo)) di(2-methoxynicotyronitrile)
CID 137518045
6-[[(1R,2R)-2-fluoro-4-[(1R,2R)-2-fluoro-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 135360851
6-[[(1R,2S)-2-fluoro-4-[(1R,2S)-2-fluoro-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
CID 135361085
6-[[3-[3-[[5-Formyl-6-methoxy-3-(trifluoromethyl)pyridin-2-yl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 135361349
6-[[3-[2-Fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 135361431
3-(2,6-Bis(benzyloxy)pyridin-3-yl)-4-fluorobenzaldehyde
CID 168890834
2,6-Bis(octyloxy) nicotinaldehyde
CID 177796239
2-(2,6-Bis(benzyloxy)pyridin-3-yl)-4-(trifluoromethyl)benzaldehyde
CID 177746582
2-(2,6-Bis(benzyloxy)pyridin-3-yl)-4-fluorobenzaldehyde
CID 177746583
2-(2,6-Bis(benzyloxy)pyridin-3-yl)-5-(trifluoromethyl)benzaldehyde
CID 177746595
2-(2,6-Bis(benzyloxy)pyridin-3-yl)-5-fluorobenzaldehyde
CID 177746596

Frequently Asked Questions

What is the IUPAC name of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile?
The IUPAC name of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile (CID 134240614) is 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile is COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C#N)c2)ccc1C=O.
What is the InChIKey of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile?
The InChIKey is UESWLPKZKLGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-35-28-21(15-33)9-11-26(31-28)37-17-19-5-3-6-20(13-19)24-8-4-7-23(25(24)14-30)18-38-27-12-10-22(16-34)29(32-27)36-2/h3-13,15-16H,17-18H2,1-2H3.
What are the key properties of 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile?
2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile has a molecular weight of 509.52 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-6-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 134240614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).