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

C23H25F4NO4S — CID 158701693

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

[4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol (PubChem CID 158701693) has the molecular formula C23H25F4NO4S and a molecular weight of 487.52 g/mol. Its IUPAC name is [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol.

Molecular Properties

• Compound Name: [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol
• PubChem CID: 158701693
• Molecular Formula: C23H25F4NO4S
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.14
• IUPAC Name: [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol
• SMILES: C=C1OC(C)c2cc(CS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(CO)c2N1CCC
• InChI: InChI=1S/C23H25F4NO4S/c1-5-6-28-14(4)32-13(3)17-8-15(7-16(9-29)23(17)28)10-33(30,31)11-18-21(26)19(24)12(2)20(25)22(18)27/h7-8,13,29H,4-6,9-11H2,1-3H3
• InChIKey: XRESVDVWEVAFQP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol?

The IUPAC name of [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol (CID 158701693) is [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol.

What is the SMILES notation for [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol?

The canonical SMILES for [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol is C=C1OC(C)c2cc(CS(=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)cc(CO)c2N1CCC.

What is the InChIKey of [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol?

The InChIKey is XRESVDVWEVAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO4S/c1-5-6-28-14(4)32-13(3)17-8-15(7-16(9-29)23(17)28)10-33(30,31)11-18-21(26)19(24)12(2)20(25)22(18)27/h7-8,13,29H,4-6,9-11H2,1-3H3.

What are the key properties of [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol?

[4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol has a molecular weight of 487.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol is sourced from PubChem (CID 158701693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).