4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

C21H15I2N3O4 — CID 126001948

IUPAC4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(I)cc(/C=N\NC(=O)c3cccnc3)cc2I)cc1
InChIInChI=1S/C21H15I2N3O4/c22-17-8-14(10-25-26-20(27)16-2-1-7-24-11-16)9-18(23)19(17)30-12-13-3-5-15(6-4-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29)/b25-10-
InChIKeyMFXWIWLNPIAHNE-MRUKODCESA-N
MW627.18 g/mol
LogP4.33
Rot. Bonds7

About 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126001948) has the molecular formula C21H15I2N3O4 and a molecular weight of 627.18 g/mol. Its IUPAC name is 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126001948
Molecular FormulaC21H15I2N3O4
Molecular Weight627.18 g/mol
Exact Mass626.92
IUPAC Name4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(I)cc(/C=N\NC(=O)c3cccnc3)cc2I)cc1
InChIInChI=1S/C21H15I2N3O4/c22-17-8-14(10-25-26-20(27)16-2-1-7-24-11-16)9-18(23)19(17)30-12-13-3-5-15(6-4-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29)/b25-10-
InChIKeyMFXWIWLNPIAHNE-MRUKODCESA-N
XLogP4.33
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.18
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 7343454
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6893810
4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126008767
4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126008013
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6880150
4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126005757
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (CID 126001948) is 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(I)cc(/C=N\NC(=O)c3cccnc3)cc2I)cc1.
What is the InChIKey of 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is MFXWIWLNPIAHNE-MRUKODCESA-N. The full InChI is InChI=1S/C21H15I2N3O4/c22-17-8-14(10-25-26-20(27)16-2-1-7-24-11-16)9-18(23)19(17)30-12-13-3-5-15(6-4-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29)/b25-10-.
What are the key properties of 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 627.18 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).