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

C28H23ClF5NO5S — CID 123794931

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

methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 123794931) has the molecular formula C28H23ClF5NO5S and a molecular weight of 616.00 g/mol. Its IUPAC name is methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 123794931
• Molecular Formula: C28H23ClF5NO5S
• Molecular Weight: 616.00 g/mol
• Exact Mass: 615.09
• IUPAC Name: methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CCC1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C28H23ClF5NO5S/c1-16(27-21(29)4-3-5-23(27)31)12-17-6-10-25-24(13-17)35(15-18(40-25)7-11-26(36)39-2)41(37,38)19-8-9-22(30)20(14-19)28(32,33)34/h3-6,8-10,12-14,18H,7,11,15H2,1-2H3
• InChIKey: OHVREFXVDGXHEE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.00
LogP ≤ 5	7.11
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 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 123794931) is methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1.

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

The InChIKey is OHVREFXVDGXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5NO5S/c1-16(27-21(29)4-3-5-23(27)31)12-17-6-10-25-24(13-17)35(15-18(40-25)7-11-26(36)39-2)41(37,38)19-8-9-22(30)20(14-19)28(32,33)34/h3-6,8-10,12-14,18H,7,11,15H2,1-2H3.

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

methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 616.00 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 123794931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).