4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one

C21H33NO3 — CID 13260475

IUPAC4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one
SMILESCCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OC)cc21
InChIInChI=1S/C21H33NO3/c1-4-6-8-10-14-21(15-11-9-7-5-2)18-16-17(24-3)12-13-19(18)22-20(23)25-21/h12-13,16H,4-11,14-15H2,1-3H3,(H,22,23)
InChIKeyVQGCLJORFKKKHG-UHFFFAOYSA-N
MW347.50 g/mol
LogP6.39
Rot. Bonds11

About 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one

4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one (PubChem CID 13260475) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one
PubChem CID13260475
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one
SMILESCCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OC)cc21
InChIInChI=1S/C21H33NO3/c1-4-6-8-10-14-21(15-11-9-7-5-2)18-16-17(24-3)12-13-19(18)22-20(23)25-21/h12-13,16H,4-11,14-15H2,1-3H3,(H,22,23)
InChIKeyVQGCLJORFKKKHG-UHFFFAOYSA-N
XLogP6.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one (CID 13260475) is 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one is CCCCCCC1(CCCCCC)OC(=O)Nc2ccc(OC)cc21.
What is the InChIKey of 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one?
The InChIKey is VQGCLJORFKKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-6-8-10-14-21(15-11-9-7-5-2)18-16-17(24-3)12-13-19(18)22-20(23)25-21/h12-13,16H,4-11,14-15H2,1-3H3,(H,22,23).
What are the key properties of 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one?
4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one has a molecular weight of 347.50 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 13260475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).