1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

C30H30F4O2 — CID 89124531

About 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene

1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (PubChem CID 89124531) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
• PubChem CID: 89124531
• Molecular Formula: C30H30F4O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
• SMILES: CCOCc1ccc(C2CCC(/C=C/c3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H30F4O2/c1-3-36-18-23-13-17-26(30(34)28(23)32)20-7-4-19(5-8-20)6-9-22-12-16-25(29(33)27(22)31)21-10-14-24(35-2)15-11-21/h6,9-17,19-20H,3-5,7-8,18H2,1-2H3/b9-6+
• InChIKey: QMHFQWUGBPUCQU-RMKNXTFCSA-N
• XLogP: 8.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?

The IUPAC name of 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene (CID 89124531) is 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is CCOCc1ccc(C2CCC(/C=C/c3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?

The InChIKey is QMHFQWUGBPUCQU-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-3-36-18-23-13-17-26(30(34)28(23)32)20-7-4-19(5-8-20)6-9-22-12-16-25(29(33)27(22)31)21-10-14-24(35-2)15-11-21/h6,9-17,19-20H,3-5,7-8,18H2,1-2H3/b9-6+.

What are the key properties of 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene?

1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene has a molecular weight of 498.56 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene is sourced from PubChem (CID 89124531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).