2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane

C25H25F3O — CID 89181506

IUPAC2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCCCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)=CCC12
InChIInChI=1S/C25H25F3O/c1-2-3-14-4-6-18-16(14)8-9-17(18)15-5-7-19(22(26)12-15)20-10-11-21(23-13-29-23)25(28)24(20)27/h5,7,9-12,14,16,18,23H,2-4,6,8,13H2,1H3
InChIKeyGSJCJKVMZRZFLJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP7.07
Rot. Bonds5

About 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane

2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane (PubChem CID 89181506) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
PubChem CID89181506
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCCCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)=CCC12
InChIInChI=1S/C25H25F3O/c1-2-3-14-4-6-18-16(14)8-9-17(18)15-5-7-19(22(26)12-15)20-10-11-21(23-13-29-23)25(28)24(20)27/h5,7,9-12,14,16,18,23H,2-4,6,8,13H2,1H3
InChIKeyGSJCJKVMZRZFLJ-UHFFFAOYSA-N
XLogP7.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane (CID 89181506) is 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane is CCCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)=CCC12.
What is the InChIKey of 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The InChIKey is GSJCJKVMZRZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O/c1-2-3-14-4-6-18-16(14)8-9-17(18)15-5-7-19(22(26)12-15)20-10-11-21(23-13-29-23)25(28)24(20)27/h5,7,9-12,14,16,18,23H,2-4,6,8,13H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane has a molecular weight of 398.47 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[2-fluoro-4-(4-propyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane is sourced from PubChem (CID 89181506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).