6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

C28H24N4O5 — CID 46867488

IUPAC6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCC(NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)c1ccccc1
InChIInChI=1S/C28H24N4O5/c1-17(18-8-4-2-5-9-18)29-25(34)12-13-32-16-22(30-31-32)26-21-14-20(28(35)36)23(33)15-24(21)37-27(26)19-10-6-3-7-11-19/h2-11,14-17,33H,12-13H2,1H3,(H,29,34)(H,35,36)
InChIKeyZRRXAIOXYLFIJX-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.03
Rot. Bonds8

About 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 46867488) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID46867488
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCC(NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)c1ccccc1
InChIInChI=1S/C28H24N4O5/c1-17(18-8-4-2-5-9-18)29-25(34)12-13-32-16-22(30-31-32)26-21-14-20(28(35)36)23(33)15-24(21)37-27(26)19-10-6-3-7-11-19/h2-11,14-17,33H,12-13H2,1H3,(H,29,34)(H,35,36)
InChIKeyZRRXAIOXYLFIJX-UHFFFAOYSA-N
XLogP5.03
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867096
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46868024
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
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-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
3-(4-chloro-3-methylpyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19543983
[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
CID 71616431
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46478919
3-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)propanamide
CID 51366015
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (CID 46867488) is 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is CC(NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)c1ccccc1.
What is the InChIKey of 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is ZRRXAIOXYLFIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-17(18-8-4-2-5-9-18)29-25(34)12-13-32-16-22(30-31-32)26-21-14-20(28(35)36)23(33)15-24(21)37-27(26)19-10-6-3-7-11-19/h2-11,14-17,33H,12-13H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 5.03, 8 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-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 46867488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).