5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide

C29H38ClN3O7 — CID 143645485

About 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide (PubChem CID 143645485) has the molecular formula C29H38ClN3O7 and a molecular weight of 576.09 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide.

Molecular Properties

• Compound Name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide
• PubChem CID: 143645485
• Molecular Formula: C29H38ClN3O7
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.24
• IUPAC Name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide
• SMILES: CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCC(C)(C)CC(C)(C)CC)cc1.O=CNO
• InChI: InChI=1S/C28H35ClN2O5.CH3NO2/c1-7-27(3,4)15-28(5,6)16-35-18-11-9-17(10-12-18)23-24(26(34)30-8-2)31-36-25(23)19-13-20(29)22(33)14-21(19)32;3-1-2-4/h9-14,32-33H,7-8,15-16H2,1-6H3,(H,30,34);1,4H,(H,2,3)
• InChIKey: IWQDWKMOCKWCKD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 154.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide?

The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide (CID 143645485) is 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide.

What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide?

The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide is CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCC(C)(C)CC(C)(C)CC)cc1.O=CNO.

What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide?

The InChIKey is IWQDWKMOCKWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O5.CH3NO2/c1-7-27(3,4)15-28(5,6)16-35-18-11-9-17(10-12-18)23-24(26(34)30-8-2)31-36-25(23)19-13-20(29)22(33)14-21(19)32;3-1-2-4/h9-14,32-33H,7-8,15-16H2,1-6H3,(H,30,34);1,4H,(H,2,3).

What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide?

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide has a molecular weight of 576.09 g/mol, XLogP of 6.18, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide is sourced from PubChem (CID 143645485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).