ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate

C17H16INO3 — CID 4095582

IUPACethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(C)cc(I)c2O)cc1
InChIInChI=1S/C17H16INO3/c1-3-22-17(21)12-4-6-14(7-5-12)19-10-13-8-11(2)9-15(18)16(13)20/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyXNXZTMXJWBCHHR-VXLYETTFSA-N
MW409.22 g/mol
LogP4.23
Rot. Bonds4

About ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate

ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate (PubChem CID 4095582) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
PubChem CID4095582
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Nameethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(C)cc(I)c2O)cc1
InChIInChI=1S/C17H16INO3/c1-3-22-17(21)12-4-6-14(7-5-12)19-10-13-8-11(2)9-15(18)16(13)20/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyXNXZTMXJWBCHHR-VXLYETTFSA-N
XLogP4.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
2-[(2-fluorophenyl)iminomethyl]-6-iodo-4-methylphenol
CID 135988559
ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate
CID 23819009
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
CID 23476830
ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068988
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate (CID 4095582) is ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cc(C)cc(I)c2O)cc1.
What is the InChIKey of ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate?
The InChIKey is XNXZTMXJWBCHHR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16INO3/c1-3-22-17(21)12-4-6-14(7-5-12)19-10-13-8-11(2)9-15(18)16(13)20/h4-10,20H,3H2,1-2H3/b19-10+.
What are the key properties of ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate?
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate has a molecular weight of 409.22 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate is sourced from PubChem (CID 4095582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).