3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one

C22H28N2O4 — CID 3496694

IUPAC3-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(CC2=NOC(=C2C(=O)C1)CCCCC3=C4C(=NO3)CC(CC4=O)(C)C)C
InChIInChI=1S/C22H28N2O4/c1-21(2)9-13-19(15(25)11-21)17(27-23-13)7-5-6-8-18-20-14(24-28-18)10-22(3,4)12-16(20)26/h5-12H2,1-4H3
InChIKeyQZDVSUZAXXNUQI-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.80
Rot. Bonds5

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

3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (PubChem CID 3496694) has the molecular formula C22H28N2O4 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.

Molecular Properties

Compound Name3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
PubChem CID3496694
Molecular FormulaC22H28N2O4
Molecular Weight384.50 g/mol
Exact Mass384.20
IUPAC Name3-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
SMILESCC1(CC2=NOC(=C2C(=O)C1)CCCCC3=C4C(=NO3)CC(CC4=O)(C)C)C
InChIInChI=1S/C22H28N2O4/c1-21(2)9-13-19(15(25)11-21)17(27-23-13)7-5-6-8-18-20-14(24-28-18)10-22(3,4)12-16(20)26/h5-12H2,1-4H3
InChIKeyQZDVSUZAXXNUQI-UHFFFAOYSA-N
XLogP3.80
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity578

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The IUPAC name of 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one (CID 3496694) is 3-[4-(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one.
What is the SMILES notation for 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The canonical SMILES for 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is CC1(CC2=NOC(=C2C(=O)C1)CCCCC3=C4C(=NO3)CC(CC4=O)(C)C)C.
What is the InChIKey of 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
The InChIKey is QZDVSUZAXXNUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-21(2)9-13-19(15(25)11-21)17(27-23-13)7-5-6-8-18-20-14(24-28-18)10-22(3,4)12-16(20)26/h5-12H2,1-4H3.
What are the key properties of 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one?
3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one has a molecular weight of 384.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,6-Dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)butyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one is sourced from PubChem (CID 3496694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).