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

C17H15ClN2O5 — CID 2788339

IUPACN'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H15ClN2O5/c18-11-5-7-12(8-6-11)23-10-16(21)19-20-17(22)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)
InChIKeyBKRPEEVWKNACDY-UHFFFAOYSA-N
MW362.77 g/mol
LogP1.71
Rot. Bonds4

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

N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2788339) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2788339
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC NameN'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H15ClN2O5/c18-11-5-7-12(8-6-11)23-10-16(21)19-20-17(22)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)
InChIKeyBKRPEEVWKNACDY-UHFFFAOYSA-N
XLogP1.71
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.71
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

(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940711
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
(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-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2788339) is N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(COc1ccc(Cl)cc1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is BKRPEEVWKNACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-11-5-7-12(8-6-11)23-10-16(21)19-20-17(22)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 362.77 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2788339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).