2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid

C26H22ClN3O4 — CID 67824678

IUPAC2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(CO)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1
InChIInChI=1S/C26H22ClN3O4/c1-3-21-29-22-14(2)10-16(13-31)28-25(22)30(21)12-15-8-9-18-20(11-15)24(27)34-23(18)17-6-4-5-7-19(17)26(32)33/h4-11,31H,3,12-13H2,1-2H3,(H,32,33)
InChIKeyFXGPFLMUJZLJCA-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.61
Rot. Bonds6

About 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid

2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid (PubChem CID 67824678) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid
PubChem CID67824678
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(CO)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1
InChIInChI=1S/C26H22ClN3O4/c1-3-21-29-22-14(2)10-16(13-31)28-25(22)30(21)12-15-8-9-18-20(11-15)24(27)34-23(18)17-6-4-5-7-19(17)26(32)33/h4-11,31H,3,12-13H2,1-2H3,(H,32,33)
InChIKeyFXGPFLMUJZLJCA-UHFFFAOYSA-N
XLogP5.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid with MolForge

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Related Compounds

2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
CID 67824757
2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19022750
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
CID 139633212
2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
CID 22370563
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 139633235
sodium;2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid;hydride
CID 173217045
2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid
CID 57217274
2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 154422376
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorobenzoic acid
CID 67899682
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
CID 11975311

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid?
The IUPAC name of 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid (CID 67824678) is 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid?
The canonical SMILES for 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid is CCc1nc2c(C)cc(CO)nc2n1Cc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1.
What is the InChIKey of 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid?
The InChIKey is FXGPFLMUJZLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-3-21-29-22-14(2)10-16(13-31)28-25(22)30(21)12-15-8-9-18-20(11-15)24(27)34-23(18)17-6-4-5-7-19(17)26(32)33/h4-11,31H,3,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid?
2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid has a molecular weight of 475.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid is sourced from PubChem (CID 67824678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).