5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide

C32H27N3O7 — CID 91228667

About 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide

5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 91228667) has the molecular formula C32H27N3O7 and a molecular weight of 565.58 g/mol. Its IUPAC name is 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 91228667
• Molecular Formula: C32H27N3O7
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.18
• IUPAC Name: 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide
• SMILES: NC(=O)c1cc(CCc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2Oc2ccc([N+](=O)[O-])cc2)on1
• InChI: InChI=1S/C32H27N3O7/c33-32(36)29-17-26(42-34-29)15-16-28-30(40-21-23-9-5-2-6-10-23)18-27(39-20-22-7-3-1-4-8-22)19-31(28)41-25-13-11-24(12-14-25)35(37)38/h1-14,17-19H,15-16,20-21H2,(H2,33,36)
• InChIKey: WYDDGIVLYCIGOS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 139.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide (CID 91228667) is 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide is NC(=O)c1cc(CCc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2Oc2ccc([N+](=O)[O-])cc2)on1.

What is the InChIKey of 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is WYDDGIVLYCIGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O7/c33-32(36)29-17-26(42-34-29)15-16-28-30(40-21-23-9-5-2-6-10-23)18-27(39-20-22-7-3-1-4-8-22)19-31(28)41-25-13-11-24(12-14-25)35(37)38/h1-14,17-19H,15-16,20-21H2,(H2,33,36).

What are the key properties of 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide?

5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91228667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).