N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide

C22H15F3N4O7 — CID 94844855

IUPACN-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H15F3N4O7/c1-35-17-6-8-19(36-20-7-5-15(22(23,24)25)11-18(20)29(33)34)14(10-17)12-26-27-21(30)13-3-2-4-16(9-13)28(31)32/h2-12H,1H3,(H,27,30)/b26-12-
InChIKeyQOUPHQGFSOXHLG-ZRGSRPPYSA-N
MW504.38 g/mol
LogP5.09
Rot. Bonds8

About N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 94844855) has the molecular formula C22H15F3N4O7 and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID94844855
Molecular FormulaC22H15F3N4O7
Molecular Weight504.38 g/mol
Exact Mass504.09
IUPAC NameN-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H15F3N4O7/c1-35-17-6-8-19(36-20-7-5-15(22(23,24)25)11-18(20)29(33)34)14(10-17)12-26-27-21(30)13-3-2-4-16(9-13)28(31)32/h2-12H,1H3,(H,27,30)/b26-12-
InChIKeyQOUPHQGFSOXHLG-ZRGSRPPYSA-N
XLogP5.09
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 40591844
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126311892
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 94844855) is N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is QOUPHQGFSOXHLG-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H15F3N4O7/c1-35-17-6-8-19(36-20-7-5-15(22(23,24)25)11-18(20)29(33)34)14(10-17)12-26-27-21(30)13-3-2-4-16(9-13)28(31)32/h2-12H,1H3,(H,27,30)/b26-12-.
What are the key properties of N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 504.38 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 94844855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).