4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide

C26H33N5O6 — CID 163408819

IUPAC4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(C(=O)NCCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIInChI=1S/C26H33N5O6/c1-16(2)19-14-20(22(33)15-21(19)32)24-28-29-26(36)31(24)18-11-9-17(10-12-18)25(35)27-13-7-5-3-4-6-8-23(34)30-37/h9-12,14-16,32-33,37H,3-8,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34)
InChIKeyBRUPUVXRSAQMIN-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.34
Rot. Bonds12

About 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide

4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide (PubChem CID 163408819) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide.

Molecular Properties

Compound Name4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide
PubChem CID163408819
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Name4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(C(=O)NCCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIInChI=1S/C26H33N5O6/c1-16(2)19-14-20(22(33)15-21(19)32)24-28-29-26(36)31(24)18-11-9-17(10-12-18)25(35)27-13-7-5-3-4-6-8-23(34)30-37/h9-12,14-16,32-33,37H,3-8,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34)
InChIKeyBRUPUVXRSAQMIN-UHFFFAOYSA-N
XLogP3.34
TPSA169.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide?
The IUPAC name of 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide (CID 163408819) is 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide.
What is the SMILES notation for 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide?
The canonical SMILES for 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(C(=O)NCCCCCCCC(=O)NO)cc2)c(O)cc1O.
What is the InChIKey of 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide?
The InChIKey is BRUPUVXRSAQMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-16(2)19-14-20(22(33)15-21(19)32)24-28-29-26(36)31(24)18-11-9-17(10-12-18)25(35)27-13-7-5-3-4-6-8-23(34)30-37/h9-12,14-16,32-33,37H,3-8,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34).
What are the key properties of 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide?
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 3.34, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(hydroxyamino)-8-oxooctyl]benzamide is sourced from PubChem (CID 163408819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).