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

C24H22F4O — CID 89181509

IUPAC2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CCC12
InChIInChI=1S/C24H22F4O/c1-2-12-3-4-14-13(12)5-6-15(14)16-7-8-17(22(26)21(16)25)18-9-10-19(20-11-29-20)24(28)23(18)27/h2,7-10,12-15,20H,1,3-6,11H2
InChIKeyYRXXJBFIQJAAAX-UHFFFAOYSA-N
MW402.43 g/mol
LogP6.69
Rot. Bonds4

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

2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 89181509) has the molecular formula C24H22F4O and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
PubChem CID89181509
Molecular FormulaC24H22F4O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
SMILESC=CC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CCC12
InChIInChI=1S/C24H22F4O/c1-2-12-3-4-14-13(12)5-6-15(14)16-7-8-17(22(26)21(16)25)18-9-10-19(20-11-29-20)24(28)23(18)27/h2,7-10,12-15,20H,1,3-6,11H2
InChIKeyYRXXJBFIQJAAAX-UHFFFAOYSA-N
XLogP6.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 89181509) is 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is C=CC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CCC12.
What is the InChIKey of 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
The InChIKey is YRXXJBFIQJAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4O/c1-2-12-3-4-14-13(12)5-6-15(14)16-7-8-17(22(26)21(16)25)18-9-10-19(20-11-29-20)24(28)23(18)27/h2,7-10,12-15,20H,1,3-6,11H2.
What are the key properties of 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 402.43 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89181509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).