2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide

C24H21F3N2O5 — CID 44523844

IUPAC2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NCC(C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F3N2O5/c1-15(34-20-10-5-17(6-11-20)24(25,26)27)14-28-23(30)22-13-18(29(31)32)7-12-21(22)16-3-8-19(33-2)9-4-16/h3-13,15H,14H2,1-2H3,(H,28,30)
InChIKeyFXEDHMYLCFNGMT-UHFFFAOYSA-N
MW474.44 g/mol
LogP5.49
Rot. Bonds8

About 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide

2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide (PubChem CID 44523844) has the molecular formula C24H21F3N2O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide
PubChem CID44523844
Molecular FormulaC24H21F3N2O5
Molecular Weight474.44 g/mol
Exact Mass474.14
IUPAC Name2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NCC(C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F3N2O5/c1-15(34-20-10-5-17(6-11-20)24(25,26)27)14-28-23(30)22-13-18(29(31)32)7-12-21(22)16-3-8-19(33-2)9-4-16/h3-13,15H,14H2,1-2H3,(H,28,30)
InChIKeyFXEDHMYLCFNGMT-UHFFFAOYSA-N
XLogP5.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide?
The IUPAC name of 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide (CID 44523844) is 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide?
The canonical SMILES for 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide is COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NCC(C)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide?
The InChIKey is FXEDHMYLCFNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5/c1-15(34-20-10-5-17(6-11-20)24(25,26)27)14-28-23(30)22-13-18(29(31)32)7-12-21(22)16-3-8-19(33-2)9-4-16/h3-13,15H,14H2,1-2H3,(H,28,30).
What are the key properties of 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide?
2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide has a molecular weight of 474.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]propyl]benzamide is sourced from PubChem (CID 44523844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).