3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid

C28H30N4O5 — CID 50941850

IUPAC3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
SMILESCc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NC3CCCCC3)nn2)cc1
InChIInChI=1S/C28H30N4O5/c1-17-9-11-18(12-10-17)27-26(21-14-20(28(35)36)23(33)15-24(21)37-27)22-16-32(31-30-22)13-5-8-25(34)29-19-6-3-2-4-7-19/h9-12,14-16,19,33H,2-8,13H2,1H3,(H,29,34)(H,35,36)
InChIKeyZRWLFPIOUVCPTH-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.30
Rot. Bonds8

About 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid

3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid (PubChem CID 50941850) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
PubChem CID50941850
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid
SMILESCc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NC3CCCCC3)nn2)cc1
InChIInChI=1S/C28H30N4O5/c1-17-9-11-18(12-10-17)27-26(21-14-20(28(35)36)23(33)15-24(21)37-27)22-16-32(31-30-22)13-5-8-25(34)29-19-6-3-2-4-7-19/h9-12,14-16,19,33H,2-8,13H2,1H3,(H,29,34)(H,35,36)
InChIKeyZRWLFPIOUVCPTH-UHFFFAOYSA-N
XLogP5.30
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid with MolForge

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Related Compounds

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
N-cyclohexyl-3-(4-formyltriazol-1-yl)propanamide
CID 66215181
N-cycloheptyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9082261
N-cyclohexyl-2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 1413410
4-[4-(4-chlorophenyl)pyrazol-1-yl]-N-cyclopentylbutanamide
CID 100829513
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
N-cyclohexyl-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334279
N-cycloheptyl-2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263214
N-cyclohexyl-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 720119
N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919909
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999891

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid (CID 50941850) is 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid is Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NC3CCCCC3)nn2)cc1.
What is the InChIKey of 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid?
The InChIKey is ZRWLFPIOUVCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17-9-11-18(12-10-17)27-26(21-14-20(28(35)36)23(33)15-24(21)37-27)22-16-32(31-30-22)13-5-8-25(34)29-19-6-3-2-4-7-19/h9-12,14-16,19,33H,2-8,13H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid?
3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(cyclohexylamino)-4-oxobutyl]triazol-4-yl]-6-hydroxy-2-(4-methylphenyl)-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 50941850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).