5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide

C27H25N3O6 — CID 19450683

About 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide (PubChem CID 19450683) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide
• PubChem CID: 19450683
• Molecular Formula: C27H25N3O6
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.17
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cccnc4)cc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C27H25N3O6/c1-3-18(2)19-6-8-22(9-7-19)34-17-24-10-11-26(36-24)27(31)29-20-13-21(30(32)33)15-25(14-20)35-23-5-4-12-28-16-23/h4-16,18H,3,17H2,1-2H3,(H,29,31)
• InChIKey: BBJIZJSQVWKYHO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
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-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide (CID 19450683) is 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide.

What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide?

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cccnc4)cc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide?

The InChIKey is BBJIZJSQVWKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-3-18(2)19-6-8-22(9-7-19)34-17-24-10-11-26(36-24)27(31)29-20-13-21(30(32)33)15-25(14-20)35-23-5-4-12-28-16-23/h4-16,18H,3,17H2,1-2H3,(H,29,31).

What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide?

5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 19450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).