5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide

C27H23N3O7 — CID 89078446

About 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide

5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide (PubChem CID 89078446) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide
• PubChem CID: 89078446
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide
• SMILES: O=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C27H23N3O7/c31-26(28-20-11-13-22(14-12-20)36-21-9-5-2-6-10-21)23(18-35-17-19-7-3-1-4-8-19)29-27(32)24-15-16-25(37-24)30(33)34/h1-16,23H,17-18H2,(H,28,31)(H,29,32)
• InChIKey: GVYMPXNDIYCFLT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 132.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide (CID 89078446) is 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide is O=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc([N+](=O)[O-])o1.

What is the InChIKey of 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide?

The InChIKey is GVYMPXNDIYCFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c31-26(28-20-11-13-22(14-12-20)36-21-9-5-2-6-10-21)23(18-35-17-19-7-3-1-4-8-19)29-27(32)24-15-16-25(37-24)30(33)34/h1-16,23H,17-18H2,(H,28,31)(H,29,32).

What are the key properties of 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide?

5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 89078446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).