[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H17FN2O7 — CID 9067029

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C19H17FN2O7/c1-26-14-8-11(9-15-17(14)28-7-6-27-15)19(25)29-10-16(23)21-22-18(24)12-4-2-3-5-13(12)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyONEVNSRPKGOGJX-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.22
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9067029) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9067029
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C19H17FN2O7/c1-26-14-8-11(9-15-17(14)28-7-6-27-15)19(25)29-10-16(23)21-22-18(24)12-4-2-3-5-13(12)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyONEVNSRPKGOGJX-UHFFFAOYSA-N
XLogP1.22
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066972
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067200
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646335
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062328
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724098

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9067029) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2F)cc2c1OCCO2.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ONEVNSRPKGOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-26-14-8-11(9-15-17(14)28-7-6-27-15)19(25)29-10-16(23)21-22-18(24)12-4-2-3-5-13(12)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 404.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9067029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).