3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate

C27H23NO6 — CID 101127499

IUPAC3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C27H23NO6/c1-5-33-27(31)24-16(3)28-15(2)23(26(30)32-4)25(24)18-12-10-17(11-13-18)22-14-20(29)19-8-6-7-9-21(19)34-22/h6-14H,5H2,1-4H3
InChIKeyWGPYQXRYNQTYFC-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.10
Rot. Bonds5

About 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate (PubChem CID 101127499) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate
PubChem CID101127499
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C27H23NO6/c1-5-33-27(31)24-16(3)28-15(2)23(26(30)32-4)25(24)18-12-10-17(11-13-18)22-14-20(29)19-8-6-7-9-21(19)34-22/h6-14H,5H2,1-4H3
InChIKeyWGPYQXRYNQTYFC-UHFFFAOYSA-N
XLogP5.10
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 2,6-dimethyl-4-(1-methyl-4-oxo-[1]benzofuro[3,2-b]pyridin-2-yl)pyridine-3,5-dicarboxylate
CID 10764594
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
2-(4-acetylphenyl)chromen-4-one
CID 66553887
2-phenylchromen-4-one
CID 90124083
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3906298
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 69371018
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
copper;2-phenylchromen-4-one
CID 175169427
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate (CID 101127499) is 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate?
The InChIKey is WGPYQXRYNQTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-5-33-27(31)24-16(3)28-15(2)23(26(30)32-4)25(24)18-12-10-17(11-13-18)22-14-20(29)19-8-6-7-9-21(19)34-22/h6-14H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate has a molecular weight of 457.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 101127499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).