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

C22H17F3N2O6 — CID 1255593

IUPAC3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H17F3N2O6/c1-31-16-7-5-15(6-8-16)26-21(28)13-3-9-19(20(11-13)32-2)33-18-10-4-14(22(23,24)25)12-17(18)27(29)30/h3-12H,1-2H3,(H,26,28)
InChIKeyMPIVJSWNYSPWGW-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.68
Rot. Bonds7

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

3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 1255593) has the molecular formula C22H17F3N2O6 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID1255593
Molecular FormulaC22H17F3N2O6
Molecular Weight462.38 g/mol
Exact Mass462.10
IUPAC Name3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H17F3N2O6/c1-31-16-7-5-15(6-8-16)26-21(28)13-3-9-19(20(11-13)32-2)33-18-10-4-14(22(23,24)25)12-17(18)27(29)30/h3-12H,1-2H3,(H,26,28)
InChIKeyMPIVJSWNYSPWGW-UHFFFAOYSA-N
XLogP5.68
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 132957395
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761442
N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761451
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761441
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 1255593) is 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COc1ccc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is MPIVJSWNYSPWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6/c1-31-16-7-5-15(6-8-16)26-21(28)13-3-9-19(20(11-13)32-2)33-18-10-4-14(22(23,24)25)12-17(18)27(29)30/h3-12H,1-2H3,(H,26,28).
What are the key properties of 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 462.38 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 1255593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).