1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine

C26H18IN3O7 — CID 126206396

IUPAC1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H18IN3O7/c1-35-25-14-17(16-28-18-7-10-21(11-8-18)36-20-5-3-2-4-6-20)13-22(27)26(25)37-24-12-9-19(29(31)32)15-23(24)30(33)34/h2-16H,1H3/b28-16+
InChIKeyHIFFJKGTDGQSDY-LQKURTRISA-N
MW611.35 g/mol
LogP7.45
Rot. Bonds9

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

1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine (PubChem CID 126206396) has the molecular formula C26H18IN3O7 and a molecular weight of 611.35 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
PubChem CID126206396
Molecular FormulaC26H18IN3O7
Molecular Weight611.35 g/mol
Exact Mass611.02
IUPAC Name1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H18IN3O7/c1-35-25-14-17(16-28-18-7-10-21(11-8-18)36-20-5-3-2-4-6-20)13-22(27)26(25)37-24-12-9-19(29(31)32)15-23(24)30(33)34/h2-16H,1H3/b28-16+
InChIKeyHIFFJKGTDGQSDY-LQKURTRISA-N
XLogP7.45
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.35
LogP ≤ 57.45
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'}

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Related Compounds

1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126221189
1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
CID 35269252
N-(4-phenoxyphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 4505600
2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenol
CID 137149845
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126089119

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine (CID 126206396) is 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine is COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The InChIKey is HIFFJKGTDGQSDY-LQKURTRISA-N. The full InChI is InChI=1S/C26H18IN3O7/c1-35-25-14-17(16-28-18-7-10-21(11-8-18)36-20-5-3-2-4-6-20)13-22(27)26(25)37-24-12-9-19(29(31)32)15-23(24)30(33)34/h2-16H,1H3/b28-16+.
What are the key properties of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine has a molecular weight of 611.35 g/mol, XLogP of 7.45, 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-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine is sourced from PubChem (CID 126206396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).