2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione

C22H23NO4 — CID 141497345

IUPAC2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
SMILESCC1(C)Cc2cccc(OCCCCN3C(=O)c4ccccc4C3=O)c2O1
InChIInChI=1S/C22H23NO4/c1-22(2)14-15-8-7-11-18(19(15)27-22)26-13-6-5-12-23-20(24)16-9-3-4-10-17(16)21(23)25/h3-4,7-11H,5-6,12-14H2,1-2H3
InChIKeyAZWWKYWCOZKPQP-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.86
Rot. Bonds6

About 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione

2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione (PubChem CID 141497345) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
PubChem CID141497345
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
SMILESCC1(C)Cc2cccc(OCCCCN3C(=O)c4ccccc4C3=O)c2O1
InChIInChI=1S/C22H23NO4/c1-22(2)14-15-8-7-11-18(19(15)27-22)26-13-6-5-12-23-20(24)16-9-3-4-10-17(16)21(23)25/h3-4,7-11H,5-6,12-14H2,1-2H3
InChIKeyAZWWKYWCOZKPQP-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46575837
(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51938314
2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
CID 61397191
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
(3R)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 51938312
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione (CID 141497345) is 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione is CC1(C)Cc2cccc(OCCCCN3C(=O)c4ccccc4C3=O)c2O1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione?
The InChIKey is AZWWKYWCOZKPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2)14-15-8-7-11-18(19(15)27-22)26-13-6-5-12-23-20(24)16-9-3-4-10-17(16)21(23)25/h3-4,7-11H,5-6,12-14H2,1-2H3.
What are the key properties of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione?
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 141497345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).