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

C30H28N2O6 — CID 134305058

IUPAC6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)ccc1C=O
InChIInChI=1S/C30H28N2O6/c1-19-23(17-37-27-13-11-21(15-33)29(31-27)35-3)7-5-9-25(19)26-10-6-8-24(20(26)2)18-38-28-14-12-22(16-34)30(32-28)36-4/h5-16H,17-18H2,1-4H3
InChIKeyXJXWNTWZLUSHQI-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.56
Rot. Bonds11

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

6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 134305058) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID134305058
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)ccc1C=O
InChIInChI=1S/C30H28N2O6/c1-19-23(17-37-27-13-11-21(15-33)29(31-27)35-3)7-5-9-25(19)26-10-6-8-24(20(26)2)18-38-28-14-12-22(16-34)30(32-28)36-4/h5-16H,17-18H2,1-4H3
InChIKeyXJXWNTWZLUSHQI-UHFFFAOYSA-N
XLogP5.56
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(benzyloxy)-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53323739
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
2,6-Bis(3-trifluoromethylphenoxy)pyridine-3-carboxaldehyde
CID 57430037
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
6-[[2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 140933767
6-[2-Fluoro-3-[3-(4-formylphenyl)-2-methylphenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
CID 146206733
6-Fluoro-2-[3-(3-formylphenyl)phenoxy]pyridine-3-carboxamide
CID 153845299
4-[2,6-Bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorobenzaldehyde
CID 168874495

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 134305058) is 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)ccc1C=O.
What is the InChIKey of 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is XJXWNTWZLUSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-19-23(17-37-27-13-11-21(15-33)29(31-27)35-3)7-5-9-25(19)26-10-6-8-24(20(26)2)18-38-28-14-12-22(16-34)30(32-28)36-4/h5-16H,17-18H2,1-4H3.
What are the key properties of 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 512.56 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 134305058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).