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

C25H24ClN3O3 — CID 15287894

IUPAC2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O3/c1-4-21-28-22-15(2)13-16(3)27-24(22)29(21)14-17-9-11-18(12-10-17)32-23(25(30)31)19-7-5-6-8-20(19)26/h5-13,23H,4,14H2,1-3H3,(H,30,31)
InChIKeyJVCNVAREAJSFCC-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.52
Rot. Bonds7

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

2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid (PubChem CID 15287894) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
PubChem CID15287894
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O3/c1-4-21-28-22-15(2)13-16(3)27-24(22)29(21)14-17-9-11-18(12-10-17)32-23(25(30)31)19-7-5-6-8-20(19)26/h5-13,23H,4,14H2,1-3H3,(H,30,31)
InChIKeyJVCNVAREAJSFCC-UHFFFAOYSA-N
XLogP5.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid (CID 15287894) is 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid?
The InChIKey is JVCNVAREAJSFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-4-21-28-22-15(2)13-16(3)27-24(22)29(21)14-17-9-11-18(12-10-17)32-23(25(30)31)19-7-5-6-8-20(19)26/h5-13,23H,4,14H2,1-3H3,(H,30,31).
What are the key properties of 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid?
2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid has a molecular weight of 449.94 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 15287894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).