4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid

C15H11I2NO3 — CID 91228121

IUPAC4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid
SMILESCc1c(I)cc(/C=N\Oc2ccc(C(=O)O)cc2)cc1I
InChIInChI=1S/C15H11I2NO3/c1-9-13(16)6-10(7-14(9)17)8-18-21-12-4-2-11(3-5-12)15(19)20/h2-8H,1H3,(H,19,20)/b18-8-
InChIKeyJOJBQXFXSDHLCQ-LSCVHKIXSA-N
MW507.07 g/mol
LogP4.32
Rot. Bonds4

About 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid

4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid (PubChem CID 91228121) has the molecular formula C15H11I2NO3 and a molecular weight of 507.07 g/mol. Its IUPAC name is 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid.

Molecular Properties

Compound Name4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid
PubChem CID91228121
Molecular FormulaC15H11I2NO3
Molecular Weight507.07 g/mol
Exact Mass506.88
IUPAC Name4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid
SMILESCc1c(I)cc(/C=N\Oc2ccc(C(=O)O)cc2)cc1I
InChIInChI=1S/C15H11I2NO3/c1-9-13(16)6-10(7-14(9)17)8-18-21-12-4-2-11(3-5-12)15(19)20/h2-8H,1H3,(H,19,20)/b18-8-
InChIKeyJOJBQXFXSDHLCQ-LSCVHKIXSA-N
XLogP4.32
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.07
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid?
The IUPAC name of 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid (CID 91228121) is 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid.
What is the SMILES notation for 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid?
The canonical SMILES for 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid is Cc1c(I)cc(/C=N\Oc2ccc(C(=O)O)cc2)cc1I.
What is the InChIKey of 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid?
The InChIKey is JOJBQXFXSDHLCQ-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H11I2NO3/c1-9-13(16)6-10(7-14(9)17)8-18-21-12-4-2-11(3-5-12)15(19)20/h2-8H,1H3,(H,19,20)/b18-8-.
What are the key properties of 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid?
4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid has a molecular weight of 507.07 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-diiodo-4-methylphenyl)methylideneamino]oxybenzoic acid is sourced from PubChem (CID 91228121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).