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

C26H26F4O2 — CID 71004178

IUPAC1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C2=CC[C@H]3C(c4ccc(OCC)c(F)c4F)=CC[C@@H]23)c(F)c1F
InChIInChI=1S/C26H26F4O2/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/h8-15,21,31H,3-7H2,1-2H3/t14-,15-,21?/m1/s1
InChIKeyXGWIYUAATORTQF-CETIQBBDSA-N
MW446.48 g/mol
LogP6.98
Rot. Bonds7

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

1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 71004178) has the molecular formula C26H26F4O2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
PubChem CID71004178
Molecular FormulaC26H26F4O2
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C2=CC[C@H]3C(c4ccc(OCC)c(F)c4F)=CC[C@@H]23)c(F)c1F
InChIInChI=1S/C26H26F4O2/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/h8-15,21,31H,3-7H2,1-2H3/t14-,15-,21?/m1/s1
InChIKeyXGWIYUAATORTQF-CETIQBBDSA-N
XLogP6.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol with MolForge

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Related Compounds

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
1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol
CID 88893817
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol
CID 88893933
1-[4-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol
CID 88857808
1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
CID 88857111
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]propan-1-ol
CID 88893818
1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
CID 88857230
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
1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703
1-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
CID 88857310
[4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate
CID 88893882
4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol
CID 88893988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?
The IUPAC name of 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol (CID 71004178) is 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol.
What is the SMILES notation for 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?
The canonical SMILES for 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(C2=CC[C@H]3C(c4ccc(OCC)c(F)c4F)=CC[C@@H]23)c(F)c1F.
What is the InChIKey of 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?
The InChIKey is XGWIYUAATORTQF-CETIQBBDSA-N. The full InChI is InChI=1S/C26H26F4O2/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/h8-15,21,31H,3-7H2,1-2H3/t14-,15-,21?/m1/s1.
What are the key properties of 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol?
1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 446.48 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,6aR)-4-(4-ethoxy-2,3-difluorophenyl)-3,3a,6,6a-tetrahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 71004178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).