methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C31H29ClF4N2O8S — CID 154161490

About methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 154161490) has the molecular formula C31H29ClF4N2O8S and a molecular weight of 701.09 g/mol. Its IUPAC name is methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 154161490
• Molecular Formula: C31H29ClF4N2O8S
• Molecular Weight: 701.09 g/mol
• Exact Mass: 700.13
• IUPAC Name: methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCOC(C)=O)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C31H29ClF4N2O8S/c1-18(29-23(32)5-4-6-24(29)33)13-20-7-9-26-25(14-20)38(17-22(46-26)8-10-28(40)43-3)47(41,42)27-15-21(31(34,35)36)16-37-30(27)45-12-11-44-19(2)39/h4-7,9,13-16,22H,8,10-12,17H2,1-3H3/t22-/m0/s1
• InChIKey: QKKAWHGCRJDGQC-QFIPXVFZSA-N
• XLogP: 6.30
• TPSA: 121.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.09
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 154161490) is methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCOC(C)=O)c2cc(C=C(C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is QKKAWHGCRJDGQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29ClF4N2O8S/c1-18(29-23(32)5-4-6-24(29)33)13-20-7-9-26-25(14-20)38(17-22(46-26)8-10-28(40)43-3)47(41,42)27-15-21(31(34,35)36)16-37-30(27)45-12-11-44-19(2)39/h4-7,9,13-16,22H,8,10-12,17H2,1-3H3/t22-/m0/s1.

What are the key properties of methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 701.09 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-4-[[2-(2-acetyloxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 154161490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).