N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C33H27ClN2O6 — CID 19455492

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19455492) has the molecular formula C33H27ClN2O6 and a molecular weight of 583.04 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19455492
• Molecular Formula: C33H27ClN2O6
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.16
• IUPAC Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C33H27ClN2O6/c1-33(2,22-6-4-3-5-7-22)23-8-12-27(13-9-23)40-21-29-16-17-31(42-29)32(37)35-25-18-26(36(38)39)20-30(19-25)41-28-14-10-24(34)11-15-28/h3-20H,21H2,1-2H3,(H,35,37)
• InChIKey: PQBJJELOAZZOQN-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19455492) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is PQBJJELOAZZOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O6/c1-33(2,22-6-4-3-5-7-22)23-8-12-27(13-9-23)40-21-29-16-17-31(42-29)32(37)35-25-18-26(36(38)39)20-30(19-25)41-28-14-10-24(34)11-15-28/h3-20H,21H2,1-2H3,(H,35,37).

What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 583.04 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19455492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).