6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one

C24H24N2O4 — CID 4512501

About 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one

6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one (PubChem CID 4512501) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one
• PubChem CID: 4512501
• Molecular Formula: C24H24N2O4
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.17
• IUPAC Name: 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one
• SMILES: CC1(C)CC(=O)c2c(noc2CCc2noc3c2C(=O)CC(c2ccccc2)C3)C1
• InChI: InChI=1S/C24H24N2O4/c1-24(2)12-17-23(19(28)13-24)20(29-26-17)9-8-16-22-18(27)10-15(11-21(22)30-25-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: JJZPNULXAARUOG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 86.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one?

The IUPAC name of 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one (CID 4512501) is 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one.

What is the SMILES notation for 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one?

The canonical SMILES for 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one is CC1(C)CC(=O)c2c(noc2CCc2noc3c2C(=O)CC(c2ccccc2)C3)C1.

What is the InChIKey of 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one?

The InChIKey is JJZPNULXAARUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-24(2)12-17-23(19(28)13-24)20(29-26-17)9-8-16-22-18(27)10-15(11-21(22)30-25-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3.

What are the key properties of 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one?

6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one has a molecular weight of 404.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one is sourced from PubChem (CID 4512501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).