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

C27H22N4O6 — CID 46867228

IUPAC6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCOc1ccccc1NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1
InChIInChI=1S/C27H22N4O6/c1-36-22-10-6-5-9-19(22)28-24(33)11-12-31-15-20(29-30-31)25-18-13-17(27(34)35)21(32)14-23(18)37-26(25)16-7-3-2-4-8-16/h2-10,13-15,32H,11-12H2,1H3,(H,28,33)(H,34,35)
InChIKeyAHUJLRGIWMZXBM-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.80
Rot. Bonds8

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

6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 46867228) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
PubChem CID46867228
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
SMILESCOc1ccccc1NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1
InChIInChI=1S/C27H22N4O6/c1-36-22-10-6-5-9-19(22)28-24(33)11-12-31-15-20(29-30-31)25-18-13-17(27(34)35)21(32)14-23(18)37-26(25)16-7-3-2-4-8-16/h2-10,13-15,32H,11-12H2,1H3,(H,28,33)(H,34,35)
InChIKeyAHUJLRGIWMZXBM-UHFFFAOYSA-N
XLogP4.80
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867230
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CID 46868024
3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50941850
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CID 66192499
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione
CID 12689147
N-(2-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3920482
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 17034881
1-[2-(2-methoxyanilino)-2-oxoethoxy]-6-oxopyridine-3-carboxylic acid
CID 82108142
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
2-(2-acetyl-4,6-dibromophenoxy)-N-(2-methoxyphenyl)acetamide
CID 2109479
N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (CID 46867228) is 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is COc1ccccc1NC(=O)CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1.
What is the InChIKey of 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
The InChIKey is AHUJLRGIWMZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-36-22-10-6-5-9-19(22)28-24(33)11-12-31-15-20(29-30-31)25-18-13-17(27(34)35)21(32)14-23(18)37-26(25)16-7-3-2-4-8-16/h2-10,13-15,32H,11-12H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 498.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 46867228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).