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

C18H15FN2O6 — CID 7789290

IUPAC[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H15FN2O6/c19-12-7-5-11(6-8-12)18(24)26-10-16(22)20-21-17(23)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyBKOMTZPLVGTOMW-OAHLLOKOSA-N
MW374.32 g/mol
LogP0.97
Rot. Bonds4

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

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 7789290) has the molecular formula C18H15FN2O6 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
PubChem CID7789290
Molecular FormulaC18H15FN2O6
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H15FN2O6/c19-12-7-5-11(6-8-12)18(24)26-10-16(22)20-21-17(23)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyBKOMTZPLVGTOMW-OAHLLOKOSA-N
XLogP0.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[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] 3,4-dimethylbenzoate
CID 8708771
[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] 2H-chromene-3-carboxylate
CID 8747314
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
CID 8820968
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate (CID 7789290) is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is BKOMTZPLVGTOMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15FN2O6/c19-12-7-5-11(6-8-12)18(24)26-10-16(22)20-21-17(23)15-9-25-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1.
What are the key properties of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate?
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 374.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 7789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).