4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

C23H28N2O4 — CID 56562770

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H28N2O4/c1-15-12-16-17(13-23(2,3)14-20(16)29-15)24-21(26)8-9-22(27)25-10-11-28-19-7-5-4-6-18(19)25/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,24,26)
InChIKeyUFADBRWUTXYOPL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.92
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (PubChem CID 56562770) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
PubChem CID56562770
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H28N2O4/c1-15-12-16-17(13-23(2,3)14-20(16)29-15)24-21(26)8-9-22(27)25-10-11-28-19-7-5-4-6-18(19)25/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,24,26)
InChIKeyUFADBRWUTXYOPL-UHFFFAOYSA-N
XLogP3.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (CID 56562770) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The InChIKey is UFADBRWUTXYOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-12-16-17(13-23(2,3)14-20(16)29-15)24-21(26)8-9-22(27)25-10-11-28-19-7-5-4-6-18(19)25/h4-7,12,17H,8-11,13-14H2,1-3H3,(H,24,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide has a molecular weight of 396.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is sourced from PubChem (CID 56562770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).