2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid

C22H20N2O6 — CID 6882829

IUPAC2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC
InChIInChI=1S/C22H20N2O6/c1-28-18-11-10-15(20(22(26)27)21(18)29-2)12-23-24-19(25)13-30-17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyCEVLQRNIHBNVOV-FSJBWODESA-N
MW408.41 g/mol
LogP3.08
Rot. Bonds8

About 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid

2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 6882829) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
PubChem CID6882829
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC
InChIInChI=1S/C22H20N2O6/c1-28-18-11-10-15(20(22(26)27)21(18)29-2)12-23-24-19(25)13-30-17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/b23-12+
InChIKeyCEVLQRNIHBNVOV-FSJBWODESA-N
XLogP3.08
TPSA106.45 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 ≤ 53.08
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 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid (CID 6882829) is 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid is COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is CEVLQRNIHBNVOV-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-18-11-10-15(20(22(26)27)21(18)29-2)12-23-24-19(25)13-30-17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27)/b23-12+.
What are the key properties of 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid?
2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6882829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).