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

C30H31ClFNO5S — CID 129278287

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

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278287) has the molecular formula C30H31ClFNO5S and a molecular weight of 572.10 g/mol. Its IUPAC name is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278287
• Molecular Formula: C30H31ClFNO5S
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.16
• IUPAC Name: methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CCC1CN(S(=O)(=O)c2cccc(C(C)C)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C30H31ClFNO5S/c1-19(2)22-7-5-8-24(17-22)39(35,36)33-18-23(12-14-29(34)37-4)38-28-13-11-21(16-27(28)33)15-20(3)30-25(31)9-6-10-26(30)32/h5-11,13,15-17,19,23H,12,14,18H2,1-4H3/b20-15+
• InChIKey: XDNMVAFLZMNLGC-HMMYKYKNSA-N
• XLogP: 7.07
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	7.07
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-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278287) is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2cccc(C(C)C)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

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

The InChIKey is XDNMVAFLZMNLGC-HMMYKYKNSA-N. The full InChI is InChI=1S/C30H31ClFNO5S/c1-19(2)22-7-5-8-24(17-22)39(35,36)33-18-23(12-14-29(34)37-4)38-28-13-11-21(16-27(28)33)15-20(3)30-25(31)9-6-10-26(30)32/h5-11,13,15-17,19,23H,12,14,18H2,1-4H3/b20-15+.

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

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 572.10 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).