[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate

C21H18N2O7 — CID 8747314

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H18N2O7/c24-19(12-29-21(26)14-9-13-5-1-2-6-15(13)27-10-14)22-23-20(25)18-11-28-16-7-3-4-8-17(16)30-18/h1-9,18H,10-12H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyBLWHMBNCBAXJRZ-SFHVURJKSA-N
MW410.38 g/mol
LogP0.99
Rot. Bonds4

About [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8747314) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8747314
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H18N2O7/c24-19(12-29-21(26)14-9-13-5-1-2-6-15(13)27-10-14)22-23-20(25)18-11-28-16-7-3-4-8-17(16)30-18/h1-9,18H,10-12H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyBLWHMBNCBAXJRZ-SFHVURJKSA-N
XLogP0.99
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 50.99
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-fluorobenzoate
CID 7789290
[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-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
[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-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[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] 3-chlorobenzoate
CID 7838568
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8747314) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate is O=C(COC(=O)C1=Cc2ccccc2OC1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is BLWHMBNCBAXJRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O7/c24-19(12-29-21(26)14-9-13-5-1-2-6-15(13)27-10-14)22-23-20(25)18-11-28-16-7-3-4-8-17(16)30-18/h1-9,18H,10-12H2,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8747314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).