2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate

C22H22N2O7 — CID 23257937

IUPAC2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate
SMILESCCOC(=O)c1nc2cc(-c3ccc(OC)cc3)c(C(=O)OC)c(C(=O)OC)n2c1C
InChIInChI=1S/C22H22N2O7/c1-6-31-21(26)18-12(2)24-16(23-18)11-15(13-7-9-14(28-3)10-8-13)17(20(25)29-4)19(24)22(27)30-5/h7-11H,6H2,1-5H3
InChIKeyYHGJAHTVBRSLMS-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.07
Rot. Bonds6

About 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate

2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate (PubChem CID 23257937) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate
PubChem CID23257937
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate
SMILESCCOC(=O)c1nc2cc(-c3ccc(OC)cc3)c(C(=O)OC)c(C(=O)OC)n2c1C
InChIInChI=1S/C22H22N2O7/c1-6-31-21(26)18-12(2)24-16(23-18)11-15(13-7-9-14(28-3)10-8-13)17(20(25)29-4)19(24)22(27)30-5/h7-11H,6H2,1-5H3
InChIKeyYHGJAHTVBRSLMS-UHFFFAOYSA-N
XLogP3.07
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(4-methoxyphenyl)-2,3,4-trimethylbenzoate
CID 102035727
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
ethyl 6-(2,5-dimethoxyphenyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 42878543
ethyl 6-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204701
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
2-O-ethyl 3-O-methyl 7-methoxyquinoline-2,3-dicarboxylate
CID 134910532
ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
CID 138972364
ethyl 2-(4-methoxyphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 152807830
ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 22452257

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate?
The IUPAC name of 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate (CID 23257937) is 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate?
The canonical SMILES for 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate is CCOC(=O)c1nc2cc(-c3ccc(OC)cc3)c(C(=O)OC)c(C(=O)OC)n2c1C.
What is the InChIKey of 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate?
The InChIKey is YHGJAHTVBRSLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-6-31-21(26)18-12(2)24-16(23-18)11-15(13-7-9-14(28-3)10-8-13)17(20(25)29-4)19(24)22(27)30-5/h7-11H,6H2,1-5H3.
What are the key properties of 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate?
2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate has a molecular weight of 426.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O,6-O-dimethyl 7-(4-methoxyphenyl)-3-methylimidazo[1,2-a]pyridine-2,5,6-tricarboxylate is sourced from PubChem (CID 23257937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).