N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide

C25H27ClN2O5 — CID 19461862

About N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461862) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461862
• Molecular Formula: C25H27ClN2O5
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.16
• IUPAC Name: N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(C(CC)NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)cc1
• InChI: InChI=1S/C25H27ClN2O5/c1-4-16(3)17-6-8-18(9-7-17)22(5-2)27-25(29)24-13-11-20(33-24)15-32-23-12-10-19(28(30)31)14-21(23)26/h6-14,16,22H,4-5,15H2,1-3H3,(H,27,29)
• InChIKey: WJGQCCIWZUBPNP-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19461862) is N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)cc1.

What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is WJGQCCIWZUBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-4-16(3)17-6-8-18(9-7-17)22(5-2)27-25(29)24-13-11-20(33-24)15-32-23-12-10-19(28(30)31)14-21(23)26/h6-14,16,22H,4-5,15H2,1-3H3,(H,27,29).

What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).