(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one

C31H33FO4 — CID 167681294

About (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one

(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one (PubChem CID 167681294) has the molecular formula C31H33FO4 and a molecular weight of 488.60 g/mol. Its IUPAC name is (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
• PubChem CID: 167681294
• Molecular Formula: C31H33FO4
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.24
• IUPAC Name: (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
• SMILES: CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4c(c3F)OCCO4)c2C)c1
• InChI: InChI=1S/C31H33FO4/c1-20-8-9-23(14-15-31(4,19-33)22(3)34)18-25(20)11-10-24-6-5-7-26(21(24)2)27-12-13-28-30(29(27)32)36-17-16-35-28/h5-13,18,33H,14-17,19H2,1-4H3/b11-10+/t31-/m0/s1
• InChIKey: LSORCBMEZNKRQC-MNUDCFFLSA-N
• XLogP: 6.57
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?

The IUPAC name of (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one (CID 167681294) is (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one.

What is the SMILES notation for (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?

The canonical SMILES for (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one is CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4c(c3F)OCCO4)c2C)c1.

What is the InChIKey of (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?

The InChIKey is LSORCBMEZNKRQC-MNUDCFFLSA-N. The full InChI is InChI=1S/C31H33FO4/c1-20-8-9-23(14-15-31(4,19-33)22(3)34)18-25(20)11-10-24-6-5-7-26(21(24)2)27-12-13-28-30(29(27)32)36-17-16-35-28/h5-13,18,33H,14-17,19H2,1-4H3/b11-10+/t31-/m0/s1.

What are the key properties of (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?

(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one has a molecular weight of 488.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one is sourced from PubChem (CID 167681294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).