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

C29H26N4O5 — CID 46868024

IUPAC3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(CCCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NCc1ccccc1
InChIInChI=1S/C29H26N4O5/c34-24-16-25-22(15-21(24)29(36)37)27(28(38-25)20-11-5-2-6-12-20)23-18-33(32-31-23)14-8-7-13-26(35)30-17-19-9-3-1-4-10-19/h1-6,9-12,15-16,18,34H,7-8,13-14,17H2,(H,30,35)(H,36,37)
InChIKeyZSLDORAHCINDJJ-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.25
Rot. Bonds10

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

3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 46868024) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID46868024
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESO=C(CCCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NCc1ccccc1
InChIInChI=1S/C29H26N4O5/c34-24-16-25-22(15-21(24)29(36)37)27(28(38-25)20-11-5-2-6-12-20)23-18-33(32-31-23)14-8-7-13-26(35)30-17-19-9-3-1-4-10-19/h1-6,9-12,15-16,18,34H,7-8,13-14,17H2,(H,30,35)(H,36,37)
InChIKeyZSLDORAHCINDJJ-UHFFFAOYSA-N
XLogP5.25
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867096
3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50942042
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50941850
6-hydroxy-2-phenyl-3-(2-phenylethyl)-1-benzofuran-5-carboxylic acid
CID 90244877
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260
N-benzyl-2-[4-(3,5-dimethoxyphenyl)triazol-1-yl]acetamide
CID 122193651
3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
CID 45378927
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
N-benzyl-6-oxohexanamide
CID 172715262
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid (CID 46868024) is 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is O=C(CCCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NCc1ccccc1.
What is the InChIKey of 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is ZSLDORAHCINDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c34-24-16-25-22(15-21(24)29(36)37)27(28(38-25)20-11-5-2-6-12-20)23-18-33(32-31-23)14-8-7-13-26(35)30-17-19-9-3-1-4-10-19/h1-6,9-12,15-16,18,34H,7-8,13-14,17H2,(H,30,35)(H,36,37).
What are the key properties of 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid?
3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(benzylamino)-5-oxopentyl]triazol-4-yl]-6-hydroxy-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 46868024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).