4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol

C27H24ClF4NO4S — CID 144958535

About 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol

4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol (PubChem CID 144958535) has the molecular formula C27H24ClF4NO4S and a molecular weight of 570.00 g/mol. Its IUPAC name is 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol.

Molecular Properties

• Compound Name: 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
• PubChem CID: 144958535
• Molecular Formula: C27H24ClF4NO4S
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.11
• IUPAC Name: 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
• SMILES: C=C(O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CCc3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C27H24ClF4NO4S/c1-17(34)8-11-20-16-33(38(35,36)21-5-2-4-19(15-21)27(30,31)32)25-14-18(10-13-26(25)37-20)9-12-22-23(28)6-3-7-24(22)29/h2-7,10,13-15,20,34H,1,8-9,11-12,16H2
• InChIKey: PWFFXFGSZQVLKB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The IUPAC name of 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol (CID 144958535) is 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol.

What is the SMILES notation for 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The canonical SMILES for 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol is C=C(O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CCc3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The InChIKey is PWFFXFGSZQVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4NO4S/c1-17(34)8-11-20-16-33(38(35,36)21-5-2-4-19(15-21)27(30,31)32)25-14-18(10-13-26(25)37-20)9-12-22-23(28)6-3-7-24(22)29/h2-7,10,13-15,20,34H,1,8-9,11-12,16H2.

What are the key properties of 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol has a molecular weight of 570.00 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2-chloro-6-fluorophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol is sourced from PubChem (CID 144958535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).