6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

C25H26N4O5 — CID 46867096

IUPAC6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCC(C)CCNC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1
InChIInChI=1S/C25H26N4O5/c1-15(2)8-10-26-22(31)9-11-29-14-19(27-28-29)23-18-12-17(25(32)33)20(30)13-21(18)34-24(23)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyADKOLQVIVFFJEK-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.31
Rot. Bonds9

About 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 46867096) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID46867096
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCC(C)CCNC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1
InChIInChI=1S/C25H26N4O5/c1-15(2)8-10-26-22(31)9-11-29-14-19(27-28-29)23-18-12-17(25(32)33)20(30)13-21(18)34-24(23)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyADKOLQVIVFFJEK-UHFFFAOYSA-N
XLogP4.31
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867488
6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867230
3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46868024
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50942042
3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50941850
6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid
CID 45378788
3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
CID 45378927
2-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 80539147
N-(3-methylbutyl)-2-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 20943758
3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methylbutyl)propanamide
CID 110334918
2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (CID 46867096) is 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is CC(C)CCNC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1.
What is the InChIKey of 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is ADKOLQVIVFFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-15(2)8-10-26-22(31)9-11-29-14-19(27-28-29)23-18-12-17(25(32)33)20(30)13-21(18)34-24(23)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,26,31)(H,32,33).
What are the key properties of 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 46867096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).