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

C17H15FN2O5 — CID 7719981

IUPAC(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(COc1cccc(F)c1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H15FN2O5/c18-11-4-3-5-12(8-11)23-10-16(21)19-20-17(22)15-9-24-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyJIDDMVZDIFAWQV-HNNXBMFYSA-N
MW346.31 g/mol
LogP1.19
Rot. Bonds4

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

(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7719981) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7719981
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(COc1cccc(F)c1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H15FN2O5/c18-11-4-3-5-12(8-11)23-10-16(21)19-20-17(22)15-9-24-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyJIDDMVZDIFAWQV-HNNXBMFYSA-N
XLogP1.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940711
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] 3-methoxybenzoate
CID 55313900
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 51144843

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7719981) is (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(COc1cccc(F)c1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is JIDDMVZDIFAWQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c18-11-4-3-5-12(8-11)23-10-16(21)19-20-17(22)15-9-24-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 346.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7719981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).