methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate

C16H14INO3 — CID 137100154

IUPACmethyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O)c(I)c2)c(C)c1
InChIInChI=1S/C16H14INO3/c1-10-7-12(16(20)21-2)4-5-14(10)18-9-11-3-6-15(19)13(17)8-11/h3-9,19H,1-2H3/b18-9+
InChIKeyDORXREUUQXJTPT-GIJQJNRQSA-N
MW395.20 g/mol
LogP3.84
Rot. Bonds3

About methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate

methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate (PubChem CID 137100154) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
PubChem CID137100154
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Namemethyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O)c(I)c2)c(C)c1
InChIInChI=1S/C16H14INO3/c1-10-7-12(16(20)21-2)4-5-14(10)18-9-11-3-6-15(19)13(17)8-11/h3-9,19H,1-2H3/b18-9+
InChIKeyDORXREUUQXJTPT-GIJQJNRQSA-N
XLogP3.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.84
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

methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
CID 135430209
methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
CID 126107267
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-iodophenol
CID 137100162
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
4-[(2,4-dimethylphenyl)iminomethyl]-2-methoxyphenol
CID 693352
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
1-[3-[(4-hydroxy-3-iodophenyl)methylideneamino]phenyl]ethanone
CID 137151967
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate (CID 137100154) is methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate is COC(=O)c1ccc(/N=C/c2ccc(O)c(I)c2)c(C)c1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate?
The InChIKey is DORXREUUQXJTPT-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14INO3/c1-10-7-12(16(20)21-2)4-5-14(10)18-9-11-3-6-15(19)13(17)8-11/h3-9,19H,1-2H3/b18-9+.
What are the key properties of methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate?
methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate has a molecular weight of 395.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate is sourced from PubChem (CID 137100154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).