6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

C34H37NO6 — CID 135361873

IUPAC6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCCOC(COc1ccc(-c2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)cc1)OCC
InChIInChI=1S/C34H37NO6/c1-6-38-33(39-7-2)22-40-28-17-14-25(15-18-28)29-11-9-13-31(24(29)4)30-12-8-10-27(23(30)3)21-41-32-19-16-26(20-36)34(35-32)37-5/h8-20,33H,6-7,21-22H2,1-5H3
InChIKeyLFLLKXQVLFREOB-UHFFFAOYSA-N
MW555.67 g/mol
LogP7.21
Rot. Bonds14

About 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135361873) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID135361873
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
SMILESCCOC(COc1ccc(-c2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)cc1)OCC
InChIInChI=1S/C34H37NO6/c1-6-38-33(39-7-2)22-40-28-17-14-25(15-18-28)29-11-9-13-31(24(29)4)30-12-8-10-27(23(30)3)21-41-32-19-16-26(20-36)34(35-32)37-5/h8-20,33H,6-7,21-22H2,1-5H3
InChIKeyLFLLKXQVLFREOB-UHFFFAOYSA-N
XLogP7.21
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 135361873) is 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is CCOC(COc1ccc(-c2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)cc1)OCC.
What is the InChIKey of 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is LFLLKXQVLFREOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-6-38-33(39-7-2)22-40-28-17-14-25(15-18-28)29-11-9-13-31(24(29)4)30-12-8-10-27(23(30)3)21-41-32-19-16-26(20-36)34(35-32)37-5/h8-20,33H,6-7,21-22H2,1-5H3.
What are the key properties of 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?
6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 555.67 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135361873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).