ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen

C32H47F3O — CID 169204471

About ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen

ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen (PubChem CID 169204471) has the molecular formula C32H47F3O and a molecular weight of 504.72 g/mol. Its IUPAC name is ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen
• PubChem CID: 169204471
• Molecular Formula: C32H47F3O
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.36
• IUPAC Name: ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen
• SMILES: C=C=C(Cc1ccc(CCCc2cccc(C(F)(F)F)c2)c(C)c1)C1CCC=CCC1.CC.COC.[H][H].[H][H]
• InChI: InChI=1S/C28H31F3.C2H6O.C2H6.2H2/c1-3-24(26-12-6-4-5-7-13-26)19-23-16-17-25(21(2)18-23)14-8-10-22-11-9-15-27(20-22)28(29,30)31;1-3-2;1-2;;/h4-5,9,11,15-18,20,26H,1,6-8,10,12-14,19H2,2H3;1-2H3;1-2H3;2*1H
• InChIKey: FJDWISMFNZTEAA-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen?

The IUPAC name of ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen (CID 169204471) is ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen.

What is the SMILES notation for ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen?

The canonical SMILES for ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen is C=C=C(Cc1ccc(CCCc2cccc(C(F)(F)F)c2)c(C)c1)C1CCC=CCC1.CC.COC.[H][H].[H][H].

What is the InChIKey of ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen?

The InChIKey is FJDWISMFNZTEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3.C2H6O.C2H6.2H2/c1-3-24(26-12-6-4-5-7-13-26)19-23-16-17-25(21(2)18-23)14-8-10-22-11-9-15-27(20-22)28(29,30)31;1-3-2;1-2;;/h4-5,9,11,15-18,20,26H,1,6-8,10,12-14,19H2,2H3;1-2H3;1-2H3;2*1H.

What are the key properties of ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen?

ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen has a molecular weight of 504.72 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methoxymethane;5-[1-[3-methyl-4-[3-[3-(trifluoromethyl)phenyl]propyl]phenyl]buta-2,3-dien-2-yl]cycloheptene;molecular hydrogen is sourced from PubChem (CID 169204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).