1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine

C22H19N3O8 — CID 35269252

IUPAC1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O8/c1-30-20-10-15(11-21(31-2)22(20)32-3)23-13-14-4-7-17(8-5-14)33-19-9-6-16(24(26)27)12-18(19)25(28)29/h4-13H,1-3H3/b23-13+
InChIKeyYMVJVMMYERJCFF-YDZHTSKRSA-N
MW453.41 g/mol
LogP5.07
Rot. Bonds9

About 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine

1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine (PubChem CID 35269252) has the molecular formula C22H19N3O8 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
PubChem CID35269252
Molecular FormulaC22H19N3O8
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O8/c1-30-20-10-15(11-21(31-2)22(20)32-3)23-13-14-4-7-17(8-5-14)33-19-9-6-16(24(26)27)12-18(19)25(28)29/h4-13H,1-3H3/b23-13+
InChIKeyYMVJVMMYERJCFF-YDZHTSKRSA-N
XLogP5.07
TPSA135.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126206396
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine (CID 35269252) is 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine is COc1cc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine?
The InChIKey is YMVJVMMYERJCFF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O8/c1-30-20-10-15(11-21(31-2)22(20)32-3)23-13-14-4-7-17(8-5-14)33-19-9-6-16(24(26)27)12-18(19)25(28)29/h4-13H,1-3H3/b23-13+.
What are the key properties of 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine has a molecular weight of 453.41 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 35269252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).