N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C23H19N3O7 — CID 55901067

IUPACN-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(COc1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1)Nc1ccccc1
InChIInChI=1S/C23H19N3O7/c27-22(24-15-5-2-1-3-6-15)14-33-17-8-4-7-16(11-17)25-23(28)18-12-20-21(32-10-9-31-20)13-19(18)26(29)30/h1-8,11-13H,9-10,14H2,(H,24,27)(H,25,28)
InChIKeyJFWVKQQOJAATLQ-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.64
Rot. Bonds7

About N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55901067) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55901067
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC NameN-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(COc1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1)Nc1ccccc1
InChIInChI=1S/C23H19N3O7/c27-22(24-15-5-2-1-3-6-15)14-33-17-8-4-7-16(11-17)25-23(28)18-12-20-21(32-10-9-31-20)13-19(18)26(29)30/h1-8,11-13H,9-10,14H2,(H,24,27)(H,25,28)
InChIKeyJFWVKQQOJAATLQ-UHFFFAOYSA-N
XLogP3.64
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
6-nitro-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 24538860
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-methoxy-5-methylbenzamide
CID 55901703
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344760
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 34871494
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
N-[3-[2-oxo-2-(4-phenoxyanilino)ethoxy]phenyl]benzamide
CID 18870214

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55901067) is N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(COc1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1)Nc1ccccc1.
What is the InChIKey of N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is JFWVKQQOJAATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c27-22(24-15-5-2-1-3-6-15)14-33-17-8-4-7-16(11-17)25-23(28)18-12-20-21(32-10-9-31-20)13-19(18)26(29)30/h1-8,11-13H,9-10,14H2,(H,24,27)(H,25,28).
What are the key properties of N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 449.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55901067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).