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

C22H20N2O6 — CID 6884089

IUPAC3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-8-6-14(10-20(19)29-2)11-21(25)24-23-13-17-7-9-18(30-17)15-4-3-5-16(12-15)22(26)27/h3-10,12-13H,11H2,1-2H3,(H,24,25)(H,26,27)/b23-13+
InChIKeyXGTKVTPOUHKACF-YDZHTSKRSA-N
MW408.41 g/mol
LogP3.35
Rot. Bonds8

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

3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6884089) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6884089
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-19-8-6-14(10-20(19)29-2)11-21(25)24-23-13-17-7-9-18(30-17)15-4-3-5-16(12-15)22(26)27/h3-10,12-13H,11H2,1-2H3,(H,24,25)(H,26,27)/b23-13+
InChIKeyXGTKVTPOUHKACF-YDZHTSKRSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 6884089) is 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC.
What is the InChIKey of 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XGTKVTPOUHKACF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-19-8-6-14(10-20(19)29-2)11-21(25)24-23-13-17-7-9-18(30-17)15-4-3-5-16(12-15)22(26)27/h3-10,12-13H,11H2,1-2H3,(H,24,25)(H,26,27)/b23-13+.
What are the key properties of 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[[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 3-[5-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6884089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).