methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate

C29H27ClF4N2O7S — CID 129306928

About methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate

methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate (PubChem CID 129306928) has the molecular formula C29H27ClF4N2O7S and a molecular weight of 659.05 g/mol. Its IUPAC name is methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate
• PubChem CID: 129306928
• Molecular Formula: C29H27ClF4N2O7S
• Molecular Weight: 659.05 g/mol
• Exact Mass: 658.12
• IUPAC Name: methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate
• SMILES: COC(=O)CCC[C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)c2cc(/C=C/c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C29H27ClF4N2O7S/c1-41-27(38)7-2-4-20-17-36(44(39,40)26-15-19(29(32,33)34)16-35-28(26)42-13-12-37)24-14-18(9-11-25(24)43-20)8-10-21-22(30)5-3-6-23(21)31/h3,5-6,8-11,14-16,20,37H,2,4,7,12-13,17H2,1H3/b10-8+/t20-/m0/s1
• InChIKey: NXBCOAKGVMVDDX-MFUYTVRRSA-N
• XLogP: 5.73
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate?

The IUPAC name of methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate (CID 129306928) is methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate.

What is the SMILES notation for methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate?

The canonical SMILES for methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate is COC(=O)CCC[C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)c2cc(/C=C/c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate?

The InChIKey is NXBCOAKGVMVDDX-MFUYTVRRSA-N. The full InChI is InChI=1S/C29H27ClF4N2O7S/c1-41-27(38)7-2-4-20-17-36(44(39,40)26-15-19(29(32,33)34)16-35-28(26)42-13-12-37)24-14-18(9-11-25(24)43-20)8-10-21-22(30)5-3-6-23(21)31/h3,5-6,8-11,14-16,20,37H,2,4,7,12-13,17H2,1H3/b10-8+/t20-/m0/s1.

What are the key properties of methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate?

methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate has a molecular weight of 659.05 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]butanoate is sourced from PubChem (CID 129306928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).