2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane

C22H30F2O — CID 89181498

IUPAC2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane
SMILESCCCCC1CCC2C(CCc3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C22H30F2O/c1-2-3-4-14-7-10-18-15(8-11-17(14)18)5-6-16-9-12-19(20-13-25-20)22(24)21(16)23/h9,12,14-15,17-18,20H,2-8,10-11,13H2,1H3
InChIKeyGHDPDUIKGCHFQD-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.21
Rot. Bonds7

About 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane

2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane (PubChem CID 89181498) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane
PubChem CID89181498
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane
SMILESCCCCC1CCC2C(CCc3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C22H30F2O/c1-2-3-4-14-7-10-18-15(8-11-17(14)18)5-6-16-9-12-19(20-13-25-20)22(24)21(16)23/h9,12,14-15,17-18,20H,2-8,10-11,13H2,1H3
InChIKeyGHDPDUIKGCHFQD-UHFFFAOYSA-N
XLogP6.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane (CID 89181498) is 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane is CCCCC1CCC2C(CCc3ccc(C4CO4)c(F)c3F)CCC12.
What is the InChIKey of 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane?
The InChIKey is GHDPDUIKGCHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O/c1-2-3-4-14-7-10-18-15(8-11-17(14)18)5-6-16-9-12-19(20-13-25-20)22(24)21(16)23/h9,12,14-15,17-18,20H,2-8,10-11,13H2,1H3.
What are the key properties of 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane?
2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane has a molecular weight of 348.48 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89181498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).