5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

C27H21F3N2O6 — CID 19452802

About 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 19452802) has the molecular formula C27H21F3N2O6 and a molecular weight of 526.47 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• PubChem CID: 19452802
• Molecular Formula: C27H21F3N2O6
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.14
• IUPAC Name: 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(OCc2ccc(C(=O)Nc3cc(Oc4cccc(C(F)(F)F)c4)cc([N+](=O)[O-])c3)o2)c1
• InChI: InChI=1S/C27H21F3N2O6/c1-16-6-7-17(2)25(10-16)36-15-22-8-9-24(38-22)26(33)31-19-12-20(32(34)35)14-23(13-19)37-21-5-3-4-18(11-21)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33)
• InChIKey: WEJNEIKVRHMUQY-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	7.45
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-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (CID 19452802) is 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is Cc1ccc(C)c(OCc2ccc(C(=O)Nc3cc(Oc4cccc(C(F)(F)F)c4)cc([N+](=O)[O-])c3)o2)c1.

What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The InChIKey is WEJNEIKVRHMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O6/c1-16-6-7-17(2)25(10-16)36-15-22-8-9-24(38-22)26(33)31-19-12-20(32(34)35)14-23(13-19)37-21-5-3-4-18(11-21)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33).

What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19452802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).