2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene

C₃₆H₃₀F₂O₂ — CID 59972363

About 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene

2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene (PubChem CID 59972363) has the molecular formula C₃₆H₃₀F₂O₂ and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene.

Molecular Properties

• Compound Name: 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene
• PubChem CID: 59972363
• Molecular Formula: C₃₆H₃₀F₂O₂
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene
• SMILES: COc1cc(/C=C(\c2ccc(F)cc2)c2ccc3cc(C)ccc3c2)c(OC)cc1/C=C(/C)c1ccc(F)cc1
• InChI: InChI=1S/C36H30F2O2/c1-23-5-6-28-19-29(8-7-27(28)17-23)34(26-11-15-33(38)16-12-26)20-31-22-35(39-3)30(21-36(31)40-4)18-24(2)25-9-13-32(37)14-10-25/h5-22H,1-4H3/b24-18-,34-20+
• InChIKey: RSXLXOQKVTYAKB-PPSNSAGPSA-N
• XLogP: 9.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?

The IUPAC name of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene (CID 59972363) is 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene.

What is the SMILES notation for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?

The canonical SMILES for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene is COc1cc(/C=C(\c2ccc(F)cc2)c2ccc3cc(C)ccc3c2)c(OC)cc1/C=C(/C)c1ccc(F)cc1.

What is the InChIKey of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?

The InChIKey is RSXLXOQKVTYAKB-PPSNSAGPSA-N. The full InChI is InChI=1S/C36H30F2O2/c1-23-5-6-28-19-29(8-7-27(28)17-23)34(26-11-15-33(38)16-12-26)20-31-22-35(39-3)30(21-36(31)40-4)18-24(2)25-9-13-32(37)14-10-25/h5-22H,1-4H3/b24-18-,34-20+.

What are the key properties of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?

2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene has a molecular weight of 532.63 g/mol, XLogP of 9.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene is sourced from PubChem (CID 59972363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59972363 — identifiers, structure, computed properties (public domain)

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