2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate

C24H26N4O9 — CID 137129735

About 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate

2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate (PubChem CID 137129735) has the molecular formula C24H26N4O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate
• PubChem CID: 137129735
• Molecular Formula: C24H26N4O9
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate
• SMILES: CN(C(=O)OCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1)C(C)(C)C
• InChI: InChI=1S/C24H26N4O9/c1-24(2,3)27(4)23(32)35-10-9-25-22(31)17-13-20(37-26-17)21-18(30)11-15(29)12-19(21)36-16-7-5-14(6-8-16)28(33)34/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,25,31)
• InChIKey: ZLNZWMPYIKCVHT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 177.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate?

The IUPAC name of 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate (CID 137129735) is 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate.

What is the SMILES notation for 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate?

The canonical SMILES for 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1)C(C)(C)C.

What is the InChIKey of 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate?

The InChIKey is ZLNZWMPYIKCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O9/c1-24(2,3)27(4)23(32)35-10-9-25-22(31)17-13-20(37-26-17)21-18(30)11-15(29)12-19(21)36-16-7-5-14(6-8-16)28(33)34/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,25,31).

What are the key properties of 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate?

2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate has a molecular weight of 514.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 137129735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).