6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

C35H37NO6 — CID 135360832

IUPAC6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCCOC(COc1ccc(-c2cccc(-c3cccc4c3CCC4Oc3ccc(C=O)c(OC)n3)c2C)cc1)OCC
InChIInChI=1S/C35H37NO6/c1-5-39-34(40-6-2)22-41-26-16-13-24(14-17-26)27-9-7-10-28(23(27)3)29-11-8-12-31-30(29)18-19-32(31)42-33-20-15-25(21-37)35(36-33)38-4/h7-17,20-21,32,34H,5-6,18-19,22H2,1-4H3
InChIKeyTZSOGQYDGNFYIK-UHFFFAOYSA-N
MW567.68 g/mol
LogP7.39
Rot. Bonds13

About 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135360832) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID135360832
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Name6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCCOC(COc1ccc(-c2cccc(-c3cccc4c3CCC4Oc3ccc(C=O)c(OC)n3)c2C)cc1)OCC
InChIInChI=1S/C35H37NO6/c1-5-39-34(40-6-2)22-41-26-16-13-24(14-17-26)27-9-7-10-28(23(27)3)29-11-8-12-31-30(29)18-19-32(31)42-33-20-15-25(21-37)35(36-33)38-4/h7-17,20-21,32,34H,5-6,18-19,22H2,1-4H3
InChIKeyTZSOGQYDGNFYIK-UHFFFAOYSA-N
XLogP7.39
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 57.39
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-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (CID 135360832) is 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is CCOC(COc1ccc(-c2cccc(-c3cccc4c3CCC4Oc3ccc(C=O)c(OC)n3)c2C)cc1)OCC.
What is the InChIKey of 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is TZSOGQYDGNFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO6/c1-5-39-34(40-6-2)22-41-26-16-13-24(14-17-26)27-9-7-10-28(23(27)3)29-11-8-12-31-30(29)18-19-32(31)42-33-20-15-25(21-37)35(36-33)38-4/h7-17,20-21,32,34H,5-6,18-19,22H2,1-4H3.
What are the key properties of 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 567.68 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135360832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).