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

C22H15BrF3N3O5 — CID 98096455

IUPAC4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H15BrF3N3O5/c1-33-17-7-9-19(34-20-8-4-15(22(24,25)26)11-18(20)29(31)32)14(10-17)12-27-28-21(30)13-2-5-16(23)6-3-13/h2-12H,1H3,(H,28,30)/b27-12-
InChIKeyIRKHCESRANBEBX-PPDIBHTLSA-N
MW538.28 g/mol
LogP5.94
Rot. Bonds7

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

4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (PubChem CID 98096455) has the molecular formula C22H15BrF3N3O5 and a molecular weight of 538.28 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
PubChem CID98096455
Molecular FormulaC22H15BrF3N3O5
Molecular Weight538.28 g/mol
Exact Mass537.01
IUPAC Name4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H15BrF3N3O5/c1-33-17-7-9-19(34-20-8-4-15(22(24,25)26)11-18(20)29(31)32)14(10-17)12-27-28-21(30)13-2-5-16(23)6-3-13/h2-12H,1H3,(H,28,30)/b27-12-
InChIKeyIRKHCESRANBEBX-PPDIBHTLSA-N
XLogP5.94
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126311892
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 40591844
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 5335969
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (CID 98096455) is 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(/C=N\NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The InChIKey is IRKHCESRANBEBX-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H15BrF3N3O5/c1-33-17-7-9-19(34-20-8-4-15(22(24,25)26)11-18(20)29(31)32)14(10-17)12-27-28-21(30)13-2-5-16(23)6-3-13/h2-12H,1H3,(H,28,30)/b27-12-.
What are the key properties of 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide has a molecular weight of 538.28 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 98096455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).