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

C22H18IN3O7 — CID 126216955

IUPAC1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(I)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H18IN3O7/c1-3-32-17-7-4-15(5-8-17)24-13-14-10-18(23)22(21(11-14)31-2)33-20-9-6-16(25(27)28)12-19(20)26(29)30/h4-13H,3H2,1-2H3/b24-13+
InChIKeyMHLJICHKDZHOGD-ZMOGYAJESA-N
MW563.30 g/mol
LogP6.06
Rot. Bonds9

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

1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 126216955) has the molecular formula C22H18IN3O7 and a molecular weight of 563.30 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
PubChem CID126216955
Molecular FormulaC22H18IN3O7
Molecular Weight563.30 g/mol
Exact Mass563.02
IUPAC Name1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(I)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H18IN3O7/c1-3-32-17-7-4-15(5-8-17)24-13-14-10-18(23)22(21(11-14)31-2)33-20-9-6-16(25(27)28)12-19(20)26(29)30/h4-13H,3H2,1-2H3/b24-13+
InChIKeyMHLJICHKDZHOGD-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine (CID 126216955) is 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2cc(I)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is MHLJICHKDZHOGD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18IN3O7/c1-3-32-17-7-4-15(5-8-17)24-13-14-10-18(23)22(21(11-14)31-2)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-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)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-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 126216955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).