3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C23H15F7N2O6 — CID 132957395

IUPAC3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H15F7N2O6/c1-36-19-10-12(20(33)31-14-4-6-15(7-5-14)38-23(29,30)21(24)25)2-8-18(19)37-17-9-3-13(22(26,27)28)11-16(17)32(34)35/h2-11,21H,1H3,(H,31,33)
InChIKeySFUCKQTZNOAQIB-UHFFFAOYSA-N
MW548.37 g/mol
LogP6.90
Rot. Bonds9

About 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 132957395) has the molecular formula C23H15F7N2O6 and a molecular weight of 548.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID132957395
Molecular FormulaC23H15F7N2O6
Molecular Weight548.37 g/mol
Exact Mass548.08
IUPAC Name3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H15F7N2O6/c1-36-19-10-12(20(33)31-14-4-6-15(7-5-14)38-23(29,30)21(24)25)2-8-18(19)37-17-9-3-13(22(26,27)28)11-16(17)32(34)35/h2-11,21H,1H3,(H,31,33)
InChIKeySFUCKQTZNOAQIB-UHFFFAOYSA-N
XLogP6.90
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 56.90
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
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
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
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761441
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
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
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 132957395) is 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is SFUCKQTZNOAQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N2O6/c1-36-19-10-12(20(33)31-14-4-6-15(7-5-14)38-23(29,30)21(24)25)2-8-18(19)37-17-9-3-13(22(26,27)28)11-16(17)32(34)35/h2-11,21H,1H3,(H,31,33).
What are the key properties of 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 548.37 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 132957395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).