(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine

C27H24F3NO3S — CID 162415853

IUPAC(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccc(C(F)(F)F)cc2)/C=C(/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H24F3NO3S/c1-19-8-14-24(15-9-19)35(32,33)31-17-20(2)18-34-26(16-25(31)21-6-4-3-5-7-21)22-10-12-23(13-11-22)27(28,29)30/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyARQLZSXLZPPHCR-XYGWBWBKSA-N
MW499.55 g/mol
LogP6.37
Rot. Bonds4

About (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine

(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine (PubChem CID 162415853) has the molecular formula C27H24F3NO3S and a molecular weight of 499.55 g/mol. Its IUPAC name is (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine.

Molecular Properties

Compound Name(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine
PubChem CID162415853
Molecular FormulaC27H24F3NO3S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccc(C(F)(F)F)cc2)/C=C(/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H24F3NO3S/c1-19-8-14-24(15-9-19)35(32,33)31-17-20(2)18-34-26(16-25(31)21-6-4-3-5-7-21)22-10-12-23(13-11-22)27(28,29)30/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyARQLZSXLZPPHCR-XYGWBWBKSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine?
The IUPAC name of (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine (CID 162415853) is (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine.
What is the SMILES notation for (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine?
The canonical SMILES for (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine is C=C1COC(c2ccc(C(F)(F)F)cc2)/C=C(/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine?
The InChIKey is ARQLZSXLZPPHCR-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H24F3NO3S/c1-19-8-14-24(15-9-19)35(32,33)31-17-20(2)18-34-26(16-25(31)21-6-4-3-5-7-21)22-10-12-23(13-11-22)27(28,29)30/h3-16,26H,2,17-18H2,1H3/b25-16-.
What are the key properties of (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine?
(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine has a molecular weight of 499.55 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine is sourced from PubChem (CID 162415853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).