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

C30H32ClFN2O7S — CID 134265983

About methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 134265983) has the molecular formula C30H32ClFN2O7S and a molecular weight of 619.11 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 134265983
• Molecular Formula: C30H32ClFN2O7S
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.16
• IUPAC Name: methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cc(C)cnc2OC[C@@H](C)O)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C30H32ClFN2O7S/c1-18-12-27(30(33-15-18)40-17-20(3)35)42(37,38)34-16-22(9-11-28(36)39-4)41-26-10-8-21(14-25(26)34)13-19(2)29-23(31)6-5-7-24(29)32/h5-8,10,12-15,20,22,35H,9,11,16-17H2,1-4H3/b19-13+/t20-,22+/m1/s1
• InChIKey: UOLZRUNSLVBCMH-RQEXAXHLSA-N
• XLogP: 5.41
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	5.41
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 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 134265983) is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cc(C)cnc2OC[C@@H](C)O)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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is UOLZRUNSLVBCMH-RQEXAXHLSA-N. The full InChI is InChI=1S/C30H32ClFN2O7S/c1-18-12-27(30(33-15-18)40-17-20(3)35)42(37,38)34-16-22(9-11-28(36)39-4)41-26-10-8-21(14-25(26)34)13-19(2)29-23(31)6-5-7-24(29)32/h5-8,10,12-15,20,22,35H,9,11,16-17H2,1-4H3/b19-13+/t20-,22+/m1/s1.

What are the key properties of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 619.11 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 134265983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).