5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C21H17NO7 — CID 126390891

IUPAC5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H17NO7/c1-27-19-10-13(11-22-15-5-3-14(4-6-15)20(23)24)2-8-17(19)28-12-16-7-9-18(29-16)21(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26)/b22-11+
InChIKeySIDCZKOGPMGGMU-SSDVNMTOSA-N
MW395.37 g/mol
LogP4.01
Rot. Bonds8

About 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126390891) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID126390891
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H17NO7/c1-27-19-10-13(11-22-15-5-3-14(4-6-15)20(23)24)2-8-17(19)28-12-16-7-9-18(29-16)21(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26)/b22-11+
InChIKeySIDCZKOGPMGGMU-SSDVNMTOSA-N
XLogP4.01
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(3-fluorophenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390502
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126390806
5-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391051
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390014
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
5-[[2-methoxy-4-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3501594
5-[[2-methoxy-4-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549673
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
5-[[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3376365
4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23763275

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126390891) is 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=N/c2ccc(C(=O)O)cc2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is SIDCZKOGPMGGMU-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H17NO7/c1-27-19-10-13(11-22-15-5-3-14(4-6-15)20(23)24)2-8-17(19)28-12-16-7-9-18(29-16)21(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26)/b22-11+.
What are the key properties of 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 395.37 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126390891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).