[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate

C19H18N2O7 — CID 55313900

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H18N2O7/c1-25-13-6-4-5-12(9-13)19(24)27-11-17(22)20-21-18(23)16-10-26-14-7-2-3-8-15(14)28-16/h2-9,16H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyRIYPEXNVHQXETI-UHFFFAOYSA-N
MW386.36 g/mol
LogP0.84
Rot. Bonds5

About [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 55313900) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
PubChem CID55313900
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H18N2O7/c1-25-13-6-4-5-12(9-13)19(24)27-11-17(22)20-21-18(23)16-10-26-14-7-2-3-8-15(14)28-16/h2-9,16H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyRIYPEXNVHQXETI-UHFFFAOYSA-N
XLogP0.84
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
CID 8820968
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate (CID 55313900) is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NNC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is RIYPEXNVHQXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-25-13-6-4-5-12(9-13)19(24)27-11-17(22)20-21-18(23)16-10-26-14-7-2-3-8-15(14)28-16/h2-9,16H,10-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 386.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 55313900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).