5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide

C25H30N4O6 — CID 135858887

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135858887) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 135858887
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCCC(=O)NO)cc1
• InChI: InChI=1S/C25H30N4O6/c1-4-27-25(33)23-22(16-7-5-15(6-8-16)13-26-10-9-21(32)28-34)24(35-29-23)18-11-17(14(2)3)19(30)12-20(18)31/h5-8,11-12,14,26,30-31,34H,4,9-10,13H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: VFRYHOMJASCDKI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 156.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide (CID 135858887) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCCC(=O)NO)cc1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is VFRYHOMJASCDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-4-27-25(33)23-22(16-7-5-15(6-8-16)13-26-10-9-21(32)28-34)24(35-29-23)18-11-17(14(2)3)19(30)12-20(18)31/h5-8,11-12,14,26,30-31,34H,4,9-10,13H2,1-3H3,(H,27,33)(H,28,32).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.28, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).