N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide

C22H15F4N3O5 — CID 25237169

IUPACN-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H15F4N3O5/c1-33-18-7-2-12(10-27-28-22(30)13-3-5-15(6-4-13)29(31)32)8-14(18)11-34-21-19(25)16(23)9-17(24)20(21)26/h2-10H,11H2,1H3,(H,28,30)/b27-10-
InChIKeyKZSFFANLFSKUKQ-NCAUGAEKSA-N
MW477.37 g/mol
LogP4.50
Rot. Bonds8

About N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 25237169) has the molecular formula C22H15F4N3O5 and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID25237169
Molecular FormulaC22H15F4N3O5
Molecular Weight477.37 g/mol
Exact Mass477.09
IUPAC NameN-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H15F4N3O5/c1-33-18-7-2-12(10-27-28-22(30)13-3-5-15(6-4-13)29(31)32)8-14(18)11-34-21-19(25)16(23)9-17(24)20(21)26/h2-10H,11H2,1H3,(H,28,30)/b27-10-
InChIKeyKZSFFANLFSKUKQ-NCAUGAEKSA-N
XLogP4.50
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide (CID 25237169) is N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide is COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is KZSFFANLFSKUKQ-NCAUGAEKSA-N. The full InChI is InChI=1S/C22H15F4N3O5/c1-33-18-7-2-12(10-27-28-22(30)13-3-5-15(6-4-13)29(31)32)8-14(18)11-34-21-19(25)16(23)9-17(24)20(21)26/h2-10H,11H2,1H3,(H,28,30)/b27-10-.
What are the key properties of N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 477.37 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 25237169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).