5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide

C23H23ClN2O6 — CID 19447050

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide (PubChem CID 19447050) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
• PubChem CID: 19447050
• Molecular Formula: C23H23ClN2O6
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.12
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(COc2cc(C)c(Cl)cc2C(C)C)o1
• InChI: InChI=1S/C23H23ClN2O6/c1-13(2)17-11-18(24)14(3)9-21(17)31-12-16-6-8-20(32-16)23(27)25-19-7-5-15(26(28)29)10-22(19)30-4/h5-11,13H,12H2,1-4H3,(H,25,27)
• InChIKey: NIVOTJCKJPMRTM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	6.11
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 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide (CID 19447050) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(COc2cc(C)c(Cl)cc2C(C)C)o1.

What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide?

The InChIKey is NIVOTJCKJPMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-13(2)17-11-18(24)14(3)9-21(17)31-12-16-6-8-20(32-16)23(27)25-19-7-5-15(26(28)29)10-22(19)30-4/h5-11,13H,12H2,1-4H3,(H,25,27).

What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide?

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19447050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).