N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C23H17ClF3N3O6 — CID 126329491

IUPACN-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H17ClF3N3O6/c1-34-20-6-3-13(10-21(20)35-2)22(31)29-28-12-14-9-16(24)5-8-18(14)36-19-7-4-15(23(25,26)27)11-17(19)30(32)33/h3-12H,1-2H3,(H,29,31)/b28-12+
InChIKeyNKLSEERHFZUDNL-KVSWJAHQSA-N
MW523.85 g/mol
LogP5.84
Rot. Bonds8

About N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126329491) has the molecular formula C23H17ClF3N3O6 and a molecular weight of 523.85 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126329491
Molecular FormulaC23H17ClF3N3O6
Molecular Weight523.85 g/mol
Exact Mass523.08
IUPAC NameN-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H17ClF3N3O6/c1-34-20-6-3-13(10-21(20)35-2)22(31)29-28-12-14-9-16(24)5-8-18(14)36-19-7-4-15(23(25,26)27)11-17(19)30(32)33/h3-12H,1-2H3,(H,29,31)/b28-12+
InChIKeyNKLSEERHFZUDNL-KVSWJAHQSA-N
XLogP5.84
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126327582
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 40591844
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126332267
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126329491) is N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is NKLSEERHFZUDNL-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H17ClF3N3O6/c1-34-20-6-3-13(10-21(20)35-2)22(31)29-28-12-14-9-16(24)5-8-18(14)36-19-7-4-15(23(25,26)27)11-17(19)30(32)33/h3-12H,1-2H3,(H,29,31)/b28-12+.
What are the key properties of N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 523.85 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126329491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).