N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

C23H19F3N2O5 — CID 2172920

IUPACN-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19F3N2O5/c1-15-5-8-18(9-6-15)32-12-11-27-22(29)16-3-2-4-19(13-16)33-21-10-7-17(23(24,25)26)14-20(21)28(30)31/h2-10,13-14H,11-12H2,1H3,(H,27,29)
InChIKeySFWXCLJILYWWHG-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.52
Rot. Bonds8

About N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 2172920) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID2172920
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19F3N2O5/c1-15-5-8-18(9-6-15)32-12-11-27-22(29)16-3-2-4-19(13-16)33-21-10-7-17(23(24,25)26)14-20(21)28(30)31/h2-10,13-14H,11-12H2,1H3,(H,27,29)
InChIKeySFWXCLJILYWWHG-UHFFFAOYSA-N
XLogP5.52
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 2172920) is N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is Cc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is SFWXCLJILYWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c1-15-5-8-18(9-6-15)32-12-11-27-22(29)16-3-2-4-19(13-16)33-21-10-7-17(23(24,25)26)14-20(21)28(30)31/h2-10,13-14H,11-12H2,1H3,(H,27,29).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 460.41 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 2172920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).