1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol

C31H30F6O2 — CID 88857225

About 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol

1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol (PubChem CID 88857225) has the molecular formula C31H30F6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol
• PubChem CID: 88857225
• Molecular Formula: C31H30F6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol
• SMILES: CCOc1ccc(-c2ccc(CCC3CC=C(c4ccc(C(O)CC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C31H30F6O2/c1-3-24(38)23-14-13-20(27(33)30(23)36)18-8-5-17(6-9-18)7-10-19-11-12-21(28(34)26(19)32)22-15-16-25(39-4-2)31(37)29(22)35/h8,11-17,24,38H,3-7,9-10H2,1-2H3
• InChIKey: MPKBTNHABOVKMH-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol?

The IUPAC name of 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol (CID 88857225) is 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol.

What is the SMILES notation for 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol?

The canonical SMILES for 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol is CCOc1ccc(-c2ccc(CCC3CC=C(c4ccc(C(O)CC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol?

The InChIKey is MPKBTNHABOVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O2/c1-3-24(38)23-14-13-20(27(33)30(23)36)18-8-5-17(6-9-18)7-10-19-11-12-21(28(34)26(19)32)22-15-16-25(39-4-2)31(37)29(22)35/h8,11-17,24,38H,3-7,9-10H2,1-2H3.

What are the key properties of 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol?

1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 548.57 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 88857225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).