5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C29H27ClN2O6 — CID 19450681

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19450681) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19450681
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C)cc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C29H27ClN2O6/c1-4-18(2)20-5-8-24(9-6-20)36-17-25-10-12-28(37-25)29(33)31-22-14-23(32(34)35)16-26(15-22)38-27-11-7-21(30)13-19(27)3/h5-16,18H,4,17H2,1-3H3,(H,31,33)
• InChIKey: UMQIEJJUYKVAJN-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	8.29
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-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19450681) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C)cc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is UMQIEJJUYKVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-4-18(2)20-5-8-24(9-6-20)36-17-25-10-12-28(37-25)29(33)31-22-14-23(32(34)35)16-26(15-22)38-27-11-7-21(30)13-19(27)3/h5-16,18H,4,17H2,1-3H3,(H,31,33).

What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).