N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H16N2O5 — CID 56508469

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1COc2ccccc2O1
InChIInChI=1S/C23H16N2O5/c26-21(20-13-29-18-10-3-4-11-19(18)30-20)24-14-6-5-7-15(12-14)25-22(27)16-8-1-2-9-17(16)23(25)28/h1-12,20H,13H2,(H,24,26)
InChIKeyBQGFAPOMVDLKHH-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.27
Rot. Bonds3

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 56508469) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID56508469
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1COc2ccccc2O1
InChIInChI=1S/C23H16N2O5/c26-21(20-13-29-18-10-3-4-11-19(18)30-20)24-14-6-5-7-15(12-14)25-22(27)16-8-1-2-9-17(16)23(25)28/h1-12,20H,13H2,(H,24,26)
InChIKeyBQGFAPOMVDLKHH-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
N-[3-(5-methyltetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 131947377
N-(3-cyclopentyloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42949307
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18160948
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 893861
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56506794
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 56508469) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BQGFAPOMVDLKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-21(20-13-29-18-10-3-4-11-19(18)30-20)24-14-6-5-7-15(12-14)25-22(27)16-8-1-2-9-17(16)23(25)28/h1-12,20H,13H2,(H,24,26).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 56508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).