5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one

C24H36FNO3 — CID 22992194

IUPAC5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2cccc(F)c2c(=O)o1
InChIInChI=1S/C24H36FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-26-21-18-16-17-20(25)22(21)23(27)29-24/h16-18H,2-15,19H2,1H3
InChIKeyDJRKLMRSOKTCSU-UHFFFAOYSA-N
MW405.55 g/mol
LogP7.19
Rot. Bonds16

About 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one

5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one (PubChem CID 22992194) has the molecular formula C24H36FNO3 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
PubChem CID22992194
Molecular FormulaC24H36FNO3
Molecular Weight405.55 g/mol
Exact Mass405.27
IUPAC Name5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2cccc(F)c2c(=O)o1
InChIInChI=1S/C24H36FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-26-21-18-16-17-20(25)22(21)23(27)29-24/h16-18H,2-15,19H2,1H3
InChIKeyDJRKLMRSOKTCSU-UHFFFAOYSA-N
XLogP7.19
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 57.19
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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Related Compounds

2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one
CID 19845761
2-octadec-9-enoxy-3,1-benzoxazin-4-one
CID 74014450
2-pentoxy-1,3-benzoxazole
CID 175319075
5-methyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 22053905
2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
CID 141072532
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
CID 142259314
2-butyl-5-fluoro-3H-quinazolin-4-one
CID 137190136

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one?
The IUPAC name of 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one (CID 22992194) is 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one is CCCCCCCCCCCCCCCCOc1nc2cccc(F)c2c(=O)o1.
What is the InChIKey of 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one?
The InChIKey is DJRKLMRSOKTCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-26-21-18-16-17-20(25)22(21)23(27)29-24/h16-18H,2-15,19H2,1H3.
What are the key properties of 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one?
5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one has a molecular weight of 405.55 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 22992194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).