4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C24H21IN2O6 — CID 126193213

IUPAC4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)ccc1I
InChIInChI=1S/C24H21IN2O6/c1-31-20-5-3-4-18(22(20)33-14-15-6-8-16(9-7-15)24(29)30)13-26-27-23(28)17-10-11-19(25)21(12-17)32-2/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+
InChIKeyKFZDYXQOZPAXAI-LGJNPRDNSA-N
MW560.34 g/mol
LogP4.35
Rot. Bonds9

About 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126193213) has the molecular formula C24H21IN2O6 and a molecular weight of 560.34 g/mol. Its IUPAC name is 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126193213
Molecular FormulaC24H21IN2O6
Molecular Weight560.34 g/mol
Exact Mass560.04
IUPAC Name4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)ccc1I
InChIInChI=1S/C24H21IN2O6/c1-31-20-5-3-4-18(22(20)33-14-15-6-8-16(9-7-15)24(29)30)13-26-27-23(28)17-10-11-19(25)21(12-17)32-2/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+
InChIKeyKFZDYXQOZPAXAI-LGJNPRDNSA-N
XLogP4.35
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193597
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
N-[(4-ethoxynaphthalen-1-yl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3616632
4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192884
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126193213) is 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)ccc1I.
What is the InChIKey of 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is KFZDYXQOZPAXAI-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21IN2O6/c1-31-20-5-3-4-18(22(20)33-14-15-6-8-16(9-7-15)24(29)30)13-26-27-23(28)17-10-11-19(25)21(12-17)32-2/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+.
What are the key properties of 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 560.34 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).