3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

C30H22F6N2O7 — CID 16761442

About 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 16761442) has the molecular formula C30H22F6N2O7 and a molecular weight of 636.50 g/mol. Its IUPAC name is 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
• PubChem CID: 16761442
• Molecular Formula: C30H22F6N2O7
• Molecular Weight: 636.50 g/mol
• Exact Mass: 636.13
• IUPAC Name: 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
• SMILES: COc1ccc(COc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
• InChI: InChI=1S/C30H22F6N2O7/c1-42-21-8-3-17(4-9-21)16-44-24-11-6-19(29(31,32)33)14-22(24)37-28(39)18-5-10-26(27(13-18)43-2)45-25-12-7-20(30(34,35)36)15-23(25)38(40)41/h3-15H,16H2,1-2H3,(H,37,39)
• InChIKey: MNIDALKYTKSYDD-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.50
LogP ≤ 5	8.27
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 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?

The IUPAC name of 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 16761442) is 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

What is the SMILES notation for 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?

The canonical SMILES for 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COc1ccc(COc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1.

What is the InChIKey of 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?

The InChIKey is MNIDALKYTKSYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O7/c1-42-21-8-3-17(4-9-21)16-44-24-11-6-19(29(31,32)33)14-22(24)37-28(39)18-5-10-26(27(13-18)43-2)45-25-12-7-20(30(34,35)36)15-23(25)38(40)41/h3-15H,16H2,1-2H3,(H,37,39).

What are the key properties of 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?

3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 636.50 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 16761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).