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

C22H17F3N2O5 — CID 1328913

IUPACN-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C22H17F3N2O5/c1-13-3-7-16(12-20(13)31-2)26-21(28)14-4-8-17(9-5-14)32-19-10-6-15(22(23,24)25)11-18(19)27(29)30/h3-12H,1-2H3,(H,26,28)
InChIKeyKYFTUPNPHZBCCM-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.98
Rot. Bonds6

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

N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 1328913) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID1328913
Molecular FormulaC22H17F3N2O5
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC NameN-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C22H17F3N2O5/c1-13-3-7-16(12-20(13)31-2)26-21(28)14-4-8-17(9-5-14)32-19-10-6-15(22(23,24)25)11-18(19)27(29)30/h3-12H,1-2H3,(H,26,28)
InChIKeyKYFTUPNPHZBCCM-UHFFFAOYSA-N
XLogP5.98
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.98
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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Related Compounds

3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 132957395
N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761451
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761442
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761441
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 1328913) is N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COc1cc(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is KYFTUPNPHZBCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5/c1-13-3-7-16(12-20(13)31-2)26-21(28)14-4-8-17(9-5-14)32-19-10-6-15(22(23,24)25)11-18(19)27(29)30/h3-12H,1-2H3,(H,26,28).
What are the key properties of N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 446.38 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 1328913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).