1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol

C26H28F2O2 — CID 89181601

IUPAC1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C2CCC3C(c4ccc(C5CO5)c(F)c4)=CCC32)cc1F
InChIInChI=1S/C26H28F2O2/c1-2-3-25(29)21-6-4-15(12-23(21)27)17-8-10-20-18(9-11-19(17)20)16-5-7-22(24(28)13-16)26-14-30-26/h4-7,9,12-13,17,19-20,25-26,29H,2-3,8,10-11,14H2,1H3
InChIKeyRHLHSYHZANLECW-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.47
Rot. Bonds6

About 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol

1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol (PubChem CID 89181601) has the molecular formula C26H28F2O2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol
PubChem CID89181601
Molecular FormulaC26H28F2O2
Molecular Weight410.50 g/mol
Exact Mass410.21
IUPAC Name1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C2CCC3C(c4ccc(C5CO5)c(F)c4)=CCC32)cc1F
InChIInChI=1S/C26H28F2O2/c1-2-3-25(29)21-6-4-15(12-23(21)27)17-8-10-20-18(9-11-19(17)20)16-5-7-22(24(28)13-16)26-14-30-26/h4-7,9,12-13,17,19-20,25-26,29H,2-3,8,10-11,14H2,1H3
InChIKeyRHLHSYHZANLECW-UHFFFAOYSA-N
XLogP6.47
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol with MolForge

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Related Compounds

1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
CID 88589798
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587
1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703
1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol
CID 88977796
1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
CID 88561973
2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
CID 89181631
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
CID 88857796
1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol
CID 88953460
1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol
CID 88977785
[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate
CID 88893832
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-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 88893864

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol?
The IUPAC name of 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol (CID 89181601) is 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol.
What is the SMILES notation for 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol?
The canonical SMILES for 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol is CCCC(O)c1ccc(C2CCC3C(c4ccc(C5CO5)c(F)c4)=CCC32)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol?
The InChIKey is RHLHSYHZANLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O2/c1-2-3-25(29)21-6-4-15(12-23(21)27)17-8-10-20-18(9-11-19(17)20)16-5-7-22(24(28)13-16)26-14-30-26/h4-7,9,12-13,17,19-20,25-26,29H,2-3,8,10-11,14H2,1H3.
What are the key properties of 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol?
1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol has a molecular weight of 410.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol is sourced from PubChem (CID 89181601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).