4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C22H20N2O6 — CID 126368157

IUPAC4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-9-3-14(11-20(19)29-2)12-21(25)24-23-13-17-8-10-18(30-17)15-4-6-16(7-5-15)22(26)27/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,27)/b23-13-
InChIKeyLDANDFGFGCOLQR-QRVIBDJDSA-N
MW408.41 g/mol
LogP3.35
Rot. Bonds8

About 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126368157) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126368157
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-9-3-14(11-20(19)29-2)12-21(25)24-23-13-17-8-10-18(30-17)15-4-6-16(7-5-15)22(26)27/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,27)/b23-13-
InChIKeyLDANDFGFGCOLQR-QRVIBDJDSA-N
XLogP3.35
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
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

4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379953
N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126151109
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368332
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126368157) is 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC.
What is the InChIKey of 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is LDANDFGFGCOLQR-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-19-9-3-14(11-20(19)29-2)12-21(25)24-23-13-17-8-10-18(30-17)15-4-6-16(7-5-15)22(26)27/h3-11,13H,12H2,1-2H3,(H,24,25)(H,26,27)/b23-13-.
What are the key properties of 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126368157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).