(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine

C21H10Cl4F3N3O6 — CID 70691770

IUPAC(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H10Cl4F3N3O6/c22-13-2-1-10(15(24)6-13)9-36-29-8-11-3-14(23)7-16(25)19(11)37-20-17(30(32)33)4-12(21(26,27)28)5-18(20)31(34)35/h1-8H,9H2/b29-8+
InChIKeyPCNIPXKPFQWDRC-JBQSXSRFSA-N
MW599.13 g/mol
LogP8.48
Rot. Bonds8

About (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine

(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (PubChem CID 70691770) has the molecular formula C21H10Cl4F3N3O6 and a molecular weight of 599.13 g/mol. Its IUPAC name is (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
PubChem CID70691770
Molecular FormulaC21H10Cl4F3N3O6
Molecular Weight599.13 g/mol
Exact Mass596.93
IUPAC Name(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H10Cl4F3N3O6/c22-13-2-1-10(15(24)6-13)9-36-29-8-11-3-14(23)7-16(25)19(11)37-20-17(30(32)33)4-12(21(26,27)28)5-18(20)31(34)35/h1-8H,9H2/b29-8+
InChIKeyPCNIPXKPFQWDRC-JBQSXSRFSA-N
XLogP8.48
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 58.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (CID 70691770) is (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The InChIKey is PCNIPXKPFQWDRC-JBQSXSRFSA-N. The full InChI is InChI=1S/C21H10Cl4F3N3O6/c22-13-2-1-10(15(24)6-13)9-36-29-8-11-3-14(23)7-16(25)19(11)37-20-17(30(32)33)4-12(21(26,27)28)5-18(20)31(34)35/h1-8H,9H2/b29-8+.
What are the key properties of (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
(E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine has a molecular weight of 599.13 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is sourced from PubChem (CID 70691770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).