1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C26H31FN2O4 — CID 67137295

IUPAC1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2
InChIInChI=1S/C26H31FN2O4/c1-6-31-20-12-17-13-29(25(28)21(17)22(27)24(20)32-7-2)14-19(30)16-10-15-8-9-33-23(15)18(11-16)26(3,4)5/h10-12,28H,6-9,13-14H2,1-5H3/b28-25-
InChIKeyUDZIFPYISLELAE-FVDSYPCUSA-N
MW454.54 g/mol
LogP4.88
Rot. Bonds7

About 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67137295) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67137295
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2
InChIInChI=1S/C26H31FN2O4/c1-6-31-20-12-17-13-29(25(28)21(17)22(27)24(20)32-7-2)14-19(30)16-10-15-8-9-33-23(15)18(11-16)26(3,4)5/h10-12,28H,6-9,13-14H2,1-5H3/b28-25-
InChIKeyUDZIFPYISLELAE-FVDSYPCUSA-N
XLogP4.88
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67137295) is 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2.
What is the InChIKey of 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is UDZIFPYISLELAE-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-6-31-20-12-17-13-29(25(28)21(17)22(27)24(20)32-7-2)14-19(30)16-10-15-8-9-33-23(15)18(11-16)26(3,4)5/h10-12,28H,6-9,13-14H2,1-5H3/b28-25-.
What are the key properties of 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 454.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67137295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).