8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one

C21H20F5NO4S — CID 161425637

IUPAC8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OC(C)c2cc(CS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(F)c21
InChIInChI=1S/C21H20F5NO4S/c1-4-5-27-20-13(11(3)31-21(27)28)6-12(7-15(20)22)8-32(29,30)9-14-18(25)16(23)10(2)17(24)19(14)26/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyOCKKJSVMOPPKQR-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.23
Rot. Bonds6

About 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one

8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one (PubChem CID 161425637) has the molecular formula C21H20F5NO4S and a molecular weight of 477.45 g/mol. Its IUPAC name is 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one
PubChem CID161425637
Molecular FormulaC21H20F5NO4S
Molecular Weight477.45 g/mol
Exact Mass477.10
IUPAC Name8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OC(C)c2cc(CS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(F)c21
InChIInChI=1S/C21H20F5NO4S/c1-4-5-27-20-13(11(3)31-21(27)28)6-12(7-15(20)22)8-32(29,30)9-14-18(25)16(23)10(2)17(24)19(14)26/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyOCKKJSVMOPPKQR-UHFFFAOYSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one (CID 161425637) is 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one is CCCN1C(=O)OC(C)c2cc(CS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(F)c21.
What is the InChIKey of 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one?
The InChIKey is OCKKJSVMOPPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO4S/c1-4-5-27-20-13(11(3)31-21(27)28)6-12(7-15(20)22)8-32(29,30)9-14-18(25)16(23)10(2)17(24)19(14)26/h6-7,11H,4-5,8-9H2,1-3H3.
What are the key properties of 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one?
8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one has a molecular weight of 477.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-methyl-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 161425637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).