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

C29H25FN2O6 — CID 135361431

IUPAC6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3F)c2C)ccc1C=O
InChIInChI=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
InChIKeyRCJBXRWRNNUXEA-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.39
Rot. Bonds11

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 Name6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID135361431
Molecular FormulaC29H25FN2O6
Molecular Weight516.53 g/mol
Exact Mass516.17
IUPAC Name6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3F)c2C)ccc1C=O
InChIInChI=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
InChIKeyRCJBXRWRNNUXEA-UHFFFAOYSA-N
XLogP5.39
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).