methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate

C27H22ClF4NO5S — CID 122672999

About methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate

methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate (PubChem CID 122672999) has the molecular formula C27H22ClF4NO5S and a molecular weight of 583.99 g/mol. Its IUPAC name is methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate
• PubChem CID: 122672999
• Molecular Formula: C27H22ClF4NO5S
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.08
• IUPAC Name: methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate
• SMILES: COC(=O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C27H22ClF4NO5S/c1-16(26-21(28)7-4-8-22(26)29)11-17-9-10-24-23(12-17)33(15-19(38-24)14-25(34)37-2)39(35,36)20-6-3-5-18(13-20)27(30,31)32/h3-13,19H,14-15H2,1-2H3/b16-11+
• InChIKey: PSOGVHSGKLPSFG-LFIBNONCSA-N
• XLogP: 6.58
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate?

The IUPAC name of methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate (CID 122672999) is methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate?

The canonical SMILES for methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate?

The InChIKey is PSOGVHSGKLPSFG-LFIBNONCSA-N. The full InChI is InChI=1S/C27H22ClF4NO5S/c1-16(26-21(28)7-4-8-22(26)29)11-17-9-10-24-23(12-17)33(15-19(38-24)14-25(34)37-2)39(35,36)20-6-3-5-18(13-20)27(30,31)32/h3-13,19H,14-15H2,1-2H3/b16-11+.

What are the key properties of methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate?

methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate has a molecular weight of 583.99 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 122672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).