1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol

C26H30F4O2 — CID 71004190

About 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol

1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 71004190) has the molecular formula C26H30F4O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
• PubChem CID: 71004190
• Molecular Formula: C26H30F4O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(C2CCC3C(c4ccc(OCC)c(F)c4F)CCC23)c(F)c1F
• InChI: InChI=1S/C26H30F4O2/c1-3-5-21(31)20-11-10-18(23(27)25(20)29)16-8-6-15-14(16)7-9-17(15)19-12-13-22(32-4-2)26(30)24(19)28/h10-17,21,31H,3-9H2,1-2H3
• InChIKey: NDRVIFMKTVMDIP-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol (CID 71004190) is 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol.

What is the SMILES notation for 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The canonical SMILES for 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(C2CCC3C(c4ccc(OCC)c(F)c4F)CCC23)c(F)c1F.

What is the InChIKey of 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The InChIKey is NDRVIFMKTVMDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O2/c1-3-5-21(31)20-11-10-18(23(27)25(20)29)16-8-6-15-14(16)7-9-17(15)19-12-13-22(32-4-2)26(30)24(19)28/h10-17,21,31H,3-9H2,1-2H3.

What are the key properties of 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?

1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 450.52 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 71004190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).