2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

C29H30F4O — CID 58699195

About 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (PubChem CID 58699195) has the molecular formula C29H30F4O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
• PubChem CID: 58699195
• Molecular Formula: C29H30F4O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
• SMILES: CCOc1c(F)cc(-c2c(F)cc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1F
• InChI: InChI=1S/C29H30F4O/c1-3-34-29-26(32)16-23(17-27(29)33)28-24(30)14-22(15-25(28)31)21-11-9-19(10-12-21)13-18(2)20-7-5-4-6-8-20/h4-8,14-19,21H,3,9-13H2,1-2H3/t18-,19?,21?/m0/s1
• InChIKey: ORBGHFLLYLCMHC-JSOIOWGOSA-N
• XLogP: 8.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The IUPAC name of 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (CID 58699195) is 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.

What is the SMILES notation for 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The canonical SMILES for 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is CCOc1c(F)cc(-c2c(F)cc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1F.

What is the InChIKey of 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

The InChIKey is ORBGHFLLYLCMHC-JSOIOWGOSA-N. The full InChI is InChI=1S/C29H30F4O/c1-3-34-29-26(32)16-23(17-27(29)33)28-24(30)14-22(15-25(28)31)21-11-9-19(10-12-21)13-18(2)20-7-5-4-6-8-20/h4-8,14-19,21H,3,9-13H2,1-2H3/t18-,19?,21?/m0/s1.

What are the key properties of 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?

2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene has a molecular weight of 470.55 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is sourced from PubChem (CID 58699195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).