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

C27H30F2O — CID 89181512

IUPAC2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane
SMILESCCCC1=CCC2C(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12
InChIInChI=1S/C27H30F2O/c1-2-3-18-10-12-22-19(11-13-21(18)22)7-4-17-5-8-20(9-6-17)23-14-15-24(25-16-30-25)27(29)26(23)28/h5-6,8-10,14-15,19,21-22,25H,2-4,7,11-13,16H2,1H3
InChIKeyWDKAJXSNLFVCLZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP7.41
Rot. Bonds7

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

2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane (PubChem CID 89181512) has the molecular formula C27H30F2O and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane
PubChem CID89181512
Molecular FormulaC27H30F2O
Molecular Weight408.53 g/mol
Exact Mass408.23
IUPAC Name2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane
SMILESCCCC1=CCC2C(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12
InChIInChI=1S/C27H30F2O/c1-2-3-18-10-12-22-19(11-13-21(18)22)7-4-17-5-8-20(9-6-17)23-14-15-24(25-16-30-25)27(29)26(23)28/h5-6,8-10,14-15,19,21-22,25H,2-4,7,11-13,16H2,1H3
InChIKeyWDKAJXSNLFVCLZ-UHFFFAOYSA-N
XLogP7.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 57.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane (CID 89181512) is 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane is CCCC1=CCC2C(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CCC12.
What is the InChIKey of 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane?
The InChIKey is WDKAJXSNLFVCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O/c1-2-3-18-10-12-22-19(11-13-21(18)22)7-4-17-5-8-20(9-6-17)23-14-15-24(25-16-30-25)27(29)26(23)28/h5-6,8-10,14-15,19,21-22,25H,2-4,7,11-13,16H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane?
2-[2,3-difluoro-4-[4-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane has a molecular weight of 408.53 g/mol, XLogP of 7.41, 7 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-[2-(4-propyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 89181512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).