5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C21H17IN2O7 — CID 126390014

IUPAC5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccc(I)c(O)c2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H17IN2O7/c1-29-19-8-12(10-23-24-20(26)13-3-5-15(22)16(25)9-13)2-6-17(19)30-11-14-4-7-18(31-14)21(27)28/h2-10,25H,11H2,1H3,(H,24,26)(H,27,28)/b23-10-
InChIKeyMBMBUTKNCXCBDA-RMORIDSASA-N
MW536.28 g/mol
LogP3.64
Rot. Bonds8

About 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126390014) has the molecular formula C21H17IN2O7 and a molecular weight of 536.28 g/mol. Its IUPAC name is 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID126390014
Molecular FormulaC21H17IN2O7
Molecular Weight536.28 g/mol
Exact Mass536.01
IUPAC Name5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N\NC(=O)c2ccc(I)c(O)c2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H17IN2O7/c1-29-19-8-12(10-23-24-20(26)13-3-5-15(22)16(25)9-13)2-6-17(19)30-11-14-4-7-18(31-14)21(27)28/h2-10,25H,11H2,1H3,(H,24,26)(H,27,28)/b23-10-
InChIKeyMBMBUTKNCXCBDA-RMORIDSASA-N
XLogP3.64
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.28
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-methoxy-4-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3501594
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
5-[[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3376365
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
methyl 5-[[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 9015156
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
5-[[2-methoxy-4-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549673
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
methyl 5-[[4-[[(2-hydroxy-3-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4680787
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
5-[[2-ethoxy-4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 5221643

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126390014) is 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=N\NC(=O)c2ccc(I)c(O)c2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is MBMBUTKNCXCBDA-RMORIDSASA-N. The full InChI is InChI=1S/C21H17IN2O7/c1-29-19-8-12(10-23-24-20(26)13-3-5-15(22)16(25)9-13)2-6-17(19)30-11-14-4-7-18(31-14)21(27)28/h2-10,25H,11H2,1H3,(H,24,26)(H,27,28)/b23-10-.
What are the key properties of 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 536.28 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126390014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).