2-octoxy-6-octyl-3,1-benzoxazin-4-one

C24H37NO3 — CID 10134838

IUPAC2-octoxy-6-octyl-3,1-benzoxazin-4-one
SMILESCCCCCCCCOc1nc2ccc(CCCCCCCC)cc2c(=O)o1
InChIInChI=1S/C24H37NO3/c1-3-5-7-9-11-13-15-20-16-17-22-21(19-20)23(26)28-24(25-22)27-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18H2,1-2H3
InChIKeyYDGMSSJFEFLXLA-UHFFFAOYSA-N
MW387.56 g/mol
LogP6.83
Rot. Bonds15

About 2-octoxy-6-octyl-3,1-benzoxazin-4-one

2-octoxy-6-octyl-3,1-benzoxazin-4-one (PubChem CID 10134838) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-octoxy-6-octyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-octoxy-6-octyl-3,1-benzoxazin-4-one
PubChem CID10134838
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name2-octoxy-6-octyl-3,1-benzoxazin-4-one
SMILESCCCCCCCCOc1nc2ccc(CCCCCCCC)cc2c(=O)o1
InChIInChI=1S/C24H37NO3/c1-3-5-7-9-11-13-15-20-16-17-22-21(19-20)23(26)28-24(25-22)27-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18H2,1-2H3
InChIKeyYDGMSSJFEFLXLA-UHFFFAOYSA-N
XLogP6.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-octoxy-6-octyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-octoxy-6-octyl-3,1-benzoxazin-4-one (CID 10134838) is 2-octoxy-6-octyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-octoxy-6-octyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-octoxy-6-octyl-3,1-benzoxazin-4-one is CCCCCCCCOc1nc2ccc(CCCCCCCC)cc2c(=O)o1.
What is the InChIKey of 2-octoxy-6-octyl-3,1-benzoxazin-4-one?
The InChIKey is YDGMSSJFEFLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-3-5-7-9-11-13-15-20-16-17-22-21(19-20)23(26)28-24(25-22)27-18-14-12-10-8-6-4-2/h16-17,19H,3-15,18H2,1-2H3.
What are the key properties of 2-octoxy-6-octyl-3,1-benzoxazin-4-one?
2-octoxy-6-octyl-3,1-benzoxazin-4-one has a molecular weight of 387.56 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-6-octyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 10134838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).