3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid

C26H26ClN3O3 — CID 67792964

IUPAC3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C)c(Cl)c1
InChIInChI=1S/C26H26ClN3O3/c1-5-23-29-24-15(2)11-16(3)28-25(24)30(23)13-18-9-10-22(21(27)12-18)33-14-19-7-6-8-20(17(19)4)26(31)32/h6-12H,5,13-14H2,1-4H3,(H,31,32)
InChIKeyZFHTYKMVELVKKT-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.90
Rot. Bonds7

About 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid

3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid (PubChem CID 67792964) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid
PubChem CID67792964
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C)c(Cl)c1
InChIInChI=1S/C26H26ClN3O3/c1-5-23-29-24-15(2)11-16(3)28-25(24)30(23)13-18-9-10-22(21(27)12-18)33-14-19-7-6-8-20(17(19)4)26(31)32/h6-12H,5,13-14H2,1-4H3,(H,31,32)
InChIKeyZFHTYKMVELVKKT-UHFFFAOYSA-N
XLogP5.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid (CID 67792964) is 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2C)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid?
The InChIKey is ZFHTYKMVELVKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-5-23-29-24-15(2)11-16(3)28-25(24)30(23)13-18-9-10-22(21(27)12-18)33-14-19-7-6-8-20(17(19)4)26(31)32/h6-12H,5,13-14H2,1-4H3,(H,31,32).
What are the key properties of 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid?
3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid has a molecular weight of 463.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).