4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C27H20I2N2O5 — CID 126008767

IUPAC4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(COc1cccc2ccccc12)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C27H20I2N2O5/c28-22-12-18(13-23(29)26(22)36-15-17-8-10-20(11-9-17)27(33)34)14-30-31-25(32)16-35-24-7-3-5-19-4-1-2-6-21(19)24/h1-14H,15-16H2,(H,31,32)(H,33,34)/b30-14+
InChIKeyYJHIDQKIFYCMFS-AMVVHIIESA-N
MW706.27 g/mol
LogP5.86
Rot. Bonds9

About 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126008767) has the molecular formula C27H20I2N2O5 and a molecular weight of 706.27 g/mol. Its IUPAC name is 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126008767
Molecular FormulaC27H20I2N2O5
Molecular Weight706.27 g/mol
Exact Mass705.95
IUPAC Name4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(COc1cccc2ccccc12)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C27H20I2N2O5/c28-22-12-18(13-23(29)26(22)36-15-17-8-10-20(11-9-17)27(33)34)14-30-31-25(32)16-35-24-7-3-5-19-4-1-2-6-21(19)24/h1-14H,15-16H2,(H,31,32)(H,33,34)/b30-14+
InChIKeyYJHIDQKIFYCMFS-AMVVHIIESA-N
XLogP5.86
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.27
LogP ≤ 55.86
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-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
CID 958505
4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126005757
2-naphthalen-1-yloxy-N-[[4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3274359
4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126001948
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126226811
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126367547
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
2-naphthalen-1-yloxy-N-(thiophen-3-ylmethylideneamino)acetamide
CID 957194
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126008767) is 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(COc1cccc2ccccc12)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1.
What is the InChIKey of 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is YJHIDQKIFYCMFS-AMVVHIIESA-N. The full InChI is InChI=1S/C27H20I2N2O5/c28-22-12-18(13-23(29)26(22)36-15-17-8-10-20(11-9-17)27(33)34)14-30-31-25(32)16-35-24-7-3-5-19-4-1-2-6-21(19)24/h1-14H,15-16H2,(H,31,32)(H,33,34)/b30-14+.
What are the key properties of 4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-diiodo-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 706.27 g/mol, XLogP of 5.86, 9 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-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126008767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).