6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

C24H21N3O8 — CID 24538860

IUPAC6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C24H21N3O8/c28-23(15-35-18-8-6-17(7-9-18)34-14-16-4-2-1-3-5-16)25-26-24(29)19-12-21-22(33-11-10-32-21)13-20(19)27(30)31/h1-9,12-13H,10-11,14-15H2,(H,25,28)(H,26,29)
InChIKeyUBBWJINCBKPHSY-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.79
Rot. Bonds8

About 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (PubChem CID 24538860) has the molecular formula C24H21N3O8 and a molecular weight of 479.45 g/mol. Its IUPAC name is 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.

Molecular Properties

Compound Name6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
PubChem CID24538860
Molecular FormulaC24H21N3O8
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C24H21N3O8/c28-23(15-35-18-8-6-17(7-9-18)34-14-16-4-2-1-3-5-16)25-26-24(29)19-12-21-22(33-11-10-32-21)13-20(19)27(30)31/h1-9,12-13H,10-11,14-15H2,(H,25,28)(H,26,29)
InChIKeyUBBWJINCBKPHSY-UHFFFAOYSA-N
XLogP2.79
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55901067
2-nitro-N'-[2-(4-phenylphenoxy)acetyl]benzohydrazide
CID 4512739
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344760
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
CID 5000417
N'-[2-(4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2094448
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55799501
5-chloro-2-fluoro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]benzohydrazide
CID 24538928
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The IUPAC name of 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (CID 24538860) is 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.
What is the SMILES notation for 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The canonical SMILES for 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is O=C(COc1ccc(OCc2ccccc2)cc1)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The InChIKey is UBBWJINCBKPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8/c28-23(15-35-18-8-6-17(7-9-18)34-14-16-4-2-1-3-5-16)25-26-24(29)19-12-21-22(33-11-10-32-21)13-20(19)27(30)31/h1-9,12-13H,10-11,14-15H2,(H,25,28)(H,26,29).
What are the key properties of 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide has a molecular weight of 479.45 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is sourced from PubChem (CID 24538860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).