(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C20H20N2O6 — CID 7940711

IUPAC(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCC(=O)c1ccc(OCC(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H20N2O6/c1-2-15(23)13-7-9-14(10-8-13)26-12-19(24)21-22-20(25)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyBXWWLMHLSYQBFU-GOSISDBHSA-N
MW384.39 g/mol
LogP1.65
Rot. Bonds6

About (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7940711) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7940711
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCC(=O)c1ccc(OCC(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H20N2O6/c1-2-15(23)13-7-9-14(10-8-13)26-12-19(24)21-22-20(25)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyBXWWLMHLSYQBFU-GOSISDBHSA-N
XLogP1.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.65
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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Related Compounds

N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
[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] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7940711) is (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is CCC(=O)c1ccc(OCC(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is BXWWLMHLSYQBFU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-2-15(23)13-7-9-14(10-8-13)26-12-19(24)21-22-20(25)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,18H,2,11-12H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1.
What are the key properties of (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 384.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7940711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).