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

C29H25FN2O6 — CID 135361431

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

6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135361431) has the molecular formula C29H25FN2O6 and a molecular weight of 516.53 g/mol. Its IUPAC name is 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 135361431
• Molecular Formula: C29H25FN2O6
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.17
• IUPAC Name: 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3F)c2C)ccc1C=O
• InChI: InChI=1S/C29H25FN2O6/c1-18-21(16-37-25-12-10-19(14-33)28(31-25)35-2)6-4-8-23(18)24-9-5-7-22(27(24)30)17-38-26-13-11-20(15-34)29(32-26)36-3/h4-15H,16-17H2,1-3H3
• InChIKey: RCJBXRWRNNUXEA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 96.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 135361431) is 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3F)c2C)ccc1C=O.

What is the InChIKey of 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is RCJBXRWRNNUXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O6/c1-18-21(16-37-25-12-10-19(14-33)28(31-25)35-2)6-4-8-23(18)24-9-5-7-22(27(24)30)17-38-26-13-11-20(15-34)29(32-26)36-3/h4-15H,16-17H2,1-3H3.

What are the key properties of 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 516.53 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135361431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).