2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane

C23H24F2O — CID 89181554

IUPAC2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12
InChIInChI=1S/C23H24F2O/c1-13-2-7-19-16(13)8-9-17(19)14-3-5-15(6-4-14)18-10-11-20(21-12-26-21)23(25)22(18)24/h3-6,10-11,13,16-17,19,21H,2,7-9,12H2,1H3
InChIKeyJNEKVAQWVLYDTL-UHFFFAOYSA-N
MW354.44 g/mol
LogP6.24
Rot. Bonds3

About 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane

2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane (PubChem CID 89181554) has the molecular formula C23H24F2O and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane
PubChem CID89181554
Molecular FormulaC23H24F2O
Molecular Weight354.44 g/mol
Exact Mass354.18
IUPAC Name2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12
InChIInChI=1S/C23H24F2O/c1-13-2-7-19-16(13)8-9-17(19)14-3-5-15(6-4-14)18-10-11-20(21-12-26-21)23(25)22(18)24/h3-6,10-11,13,16-17,19,21H,2,7-9,12H2,1H3
InChIKeyJNEKVAQWVLYDTL-UHFFFAOYSA-N
XLogP6.24
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]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-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane (CID 89181554) is 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane is CC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12.
What is the InChIKey of 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane?
The InChIKey is JNEKVAQWVLYDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O/c1-13-2-7-19-16(13)8-9-17(19)14-3-5-15(6-4-14)18-10-11-20(21-12-26-21)23(25)22(18)24/h3-6,10-11,13,16-17,19,21H,2,7-9,12H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane?
2-[2,3-difluoro-4-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane has a molecular weight of 354.44 g/mol, XLogP of 6.24, 3 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-[4-(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]phenyl]oxirane is sourced from PubChem (CID 89181554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).