5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid

C21H19N3O6 — CID 3900269

IUPAC5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H19N3O6/c1-28-19-11-14(12-22-24-21(27)23-15-5-3-2-4-6-15)7-9-17(19)29-13-16-8-10-18(30-16)20(25)26/h2-12H,13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyHZLYXSMLQBYIKO-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.72
Rot. Bonds8

About 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3900269) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID3900269
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H19N3O6/c1-28-19-11-14(12-22-24-21(27)23-15-5-3-2-4-6-15)7-9-17(19)29-13-16-8-10-18(30-16)20(25)26/h2-12H,13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyHZLYXSMLQBYIKO-UHFFFAOYSA-N
XLogP3.72
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
5-[[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3376365
5-[[2-methoxy-4-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549673
5-[[2-methoxy-4-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3501594
5-[[4-[(Z)-[(3-hydroxy-4-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390014
1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 5200556
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126390806
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
5-[[4-[(3-fluorophenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390502

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 3900269) is 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is HZLYXSMLQBYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-28-19-11-14(12-22-24-21(27)23-15-5-3-2-4-6-15)7-9-17(19)29-13-16-8-10-18(30-16)20(25)26/h2-12H,13H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3900269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).