3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid

C26H24N2O6 — CID 68879628

IUPAC3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)c2c(NCc3cccnc3)c(C3(C)OCCO3)oc12
InChIInChI=1S/C26H24N2O6/c1-26(32-11-12-33-26)24-22(28-15-16-5-4-10-27-14-16)21-19(8-9-20(31-2)23(21)34-24)17-6-3-7-18(13-17)25(29)30/h3-10,13-14,28H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyWTOZZOHKXAHBDQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.03
Rot. Bonds7

About 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid

3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid (PubChem CID 68879628) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid
PubChem CID68879628
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)c2c(NCc3cccnc3)c(C3(C)OCCO3)oc12
InChIInChI=1S/C26H24N2O6/c1-26(32-11-12-33-26)24-22(28-15-16-5-4-10-27-14-16)21-19(8-9-20(31-2)23(21)34-24)17-6-3-7-18(13-17)25(29)30/h3-10,13-14,28H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyWTOZZOHKXAHBDQ-UHFFFAOYSA-N
XLogP5.03
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid
CID 68538414
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
3-pyridin-3-ylbenzoic acid
CID 2795575
3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
CID 142615598
4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
CID 10364586
3-(8-methoxyquinolin-5-yl)benzoic acid
CID 82039973
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 50751822
5-tert-butyl-2-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 43425876
3-(2-methoxyphenyl)benzoic acid
CID 2759547

Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid?
The IUPAC name of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid (CID 68879628) is 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid.
What is the SMILES notation for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid?
The canonical SMILES for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2)c2c(NCc3cccnc3)c(C3(C)OCCO3)oc12.
What is the InChIKey of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid?
The InChIKey is WTOZZOHKXAHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-26(32-11-12-33-26)24-22(28-15-16-5-4-10-27-14-16)21-19(8-9-20(31-2)23(21)34-24)17-6-3-7-18(13-17)25(29)30/h3-10,13-14,28H,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid?
3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid has a molecular weight of 460.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid is sourced from PubChem (CID 68879628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).