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

C26H22ClN3O3 — CID 19022750

IUPAC2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Cl)c2c1
InChIInChI=1S/C26H22ClN3O3/c1-4-21-29-23-14(2)11-15(3)28-25(23)30(21)13-16-9-10-20-19(12-16)22(27)24(33-20)17-7-5-6-8-18(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyVUQBAVGBKPDAEQ-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.42
Rot. Bonds5

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

2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid (PubChem CID 19022750) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
PubChem CID19022750
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Cl)c2c1
InChIInChI=1S/C26H22ClN3O3/c1-4-21-29-23-14(2)11-15(3)28-25(23)30(21)13-16-9-10-20-19(12-16)22(27)24(33-20)17-7-5-6-8-18(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32)
InChIKeyVUQBAVGBKPDAEQ-UHFFFAOYSA-N
XLogP6.42
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The IUPAC name of 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid (CID 19022750) is 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The canonical SMILES for 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)c(Cl)c2c1.
What is the InChIKey of 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
The InChIKey is VUQBAVGBKPDAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-4-21-29-23-14(2)11-15(3)28-25(23)30(21)13-16-9-10-20-19(12-16)22(27)24(33-20)17-7-5-6-8-18(17)26(31)32/h5-12H,4,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?
2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid has a molecular weight of 459.93 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid is sourced from PubChem (CID 19022750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).