3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate

C24H23NO4 — CID 102497550

IUPAC3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)nc(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO4/c1-4-28-23(26)20-14-21(19-12-8-9-16(2)13-19)25-17(3)22(20)24(27)29-15-18-10-6-5-7-11-18/h5-14H,4,15H2,1-3H3
InChIKeySTRGACLVJKBXFA-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.90
Rot. Bonds6

About 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate

3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate (PubChem CID 102497550) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
PubChem CID102497550
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)nc(C)c1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO4/c1-4-28-23(26)20-14-21(19-12-8-9-16(2)13-19)25-17(3)22(20)24(27)29-15-18-10-6-5-7-11-18/h5-14H,4,15H2,1-3H3
InChIKeySTRGACLVJKBXFA-UHFFFAOYSA-N
XLogP4.90
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate
CID 102497556
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 2-ethyl-6-(3-methylphenyl)pyridine-3-carboxylate
CID 116532844
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate (CID 102497550) is 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate is CCOC(=O)c1cc(-c2cccc(C)c2)nc(C)c1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate?
The InChIKey is STRGACLVJKBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-28-23(26)20-14-21(19-12-8-9-16(2)13-19)25-17(3)22(20)24(27)29-15-18-10-6-5-7-11-18/h5-14H,4,15H2,1-3H3.
What are the key properties of 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate?
3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate is sourced from PubChem (CID 102497550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).