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

C29H26ClF4NO5S — CID 129278488

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

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278488) has the molecular formula C29H26ClF4NO5S and a molecular weight of 612.04 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278488
• Molecular Formula: C29H26ClF4NO5S
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.12
• IUPAC Name: methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2C)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C29H26ClF4NO5S/c1-17(28-22(30)7-5-8-23(28)31)14-19-10-12-25-24(15-19)35(16-20(40-25)11-13-27(36)39-3)41(37,38)26-9-4-6-21(18(26)2)29(32,33)34/h4-10,12,14-15,20H,11,13,16H2,1-3H3/b17-14+/t20-/m0/s1
• InChIKey: GRMAWNUWTWKPLT-QMEWPPBRSA-N
• XLogP: 7.28
• 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	612.04
LogP ≤ 5	7.28
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-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278488) is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2C)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

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

The InChIKey is GRMAWNUWTWKPLT-QMEWPPBRSA-N. The full InChI is InChI=1S/C29H26ClF4NO5S/c1-17(28-22(30)7-5-8-23(28)31)14-19-10-12-25-24(15-19)35(16-20(40-25)11-13-27(36)39-3)41(37,38)26-9-4-6-21(18(26)2)29(32,33)34/h4-10,12,14-15,20H,11,13,16H2,1-3H3/b17-14+/t20-/m0/s1.

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

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 612.04 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).