1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine

C22H18IN3O7 — CID 126219437

IUPAC1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18IN3O7/c1-3-32-21-11-14(13-24-15-4-7-17(31-2)8-5-15)10-18(23)22(21)33-20-9-6-16(25(27)28)12-19(20)26(29)30/h4-13H,3H2,1-2H3/b24-13+
InChIKeyTWWZLIBGLOPCRH-ZMOGYAJESA-N
MW563.30 g/mol
LogP6.06
Rot. Bonds9

About 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine

1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine (PubChem CID 126219437) has the molecular formula C22H18IN3O7 and a molecular weight of 563.30 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
PubChem CID126219437
Molecular FormulaC22H18IN3O7
Molecular Weight563.30 g/mol
Exact Mass563.02
IUPAC Name1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18IN3O7/c1-3-32-21-11-14(13-24-15-4-7-17(31-2)8-5-15)10-18(23)22(21)33-20-9-6-16(25(27)28)12-19(20)26(29)30/h4-13H,3H2,1-2H3/b24-13+
InChIKeyTWWZLIBGLOPCRH-ZMOGYAJESA-N
XLogP6.06
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.30
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126206396
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126089119
1-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 126219421
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223316
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine (CID 126219437) is 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine is CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is TWWZLIBGLOPCRH-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18IN3O7/c1-3-32-21-11-14(13-24-15-4-7-17(31-2)8-5-15)10-18(23)22(21)33-20-9-6-16(25(27)28)12-19(20)26(29)30/h4-13H,3H2,1-2H3/b24-13+.
What are the key properties of 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 563.30 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 126219437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).