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

C24H30F2O — CID 89181503

IUPAC2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
SMILESCCC1CCC2C(C3CCC(c4ccc(C5CO5)c(F)c4F)CC3)=CCC12
InChIInChI=1S/C24H30F2O/c1-2-14-7-8-20-17(14)9-10-18(20)15-3-5-16(6-4-15)19-11-12-21(22-13-27-22)24(26)23(19)25/h10-12,14-17,20,22H,2-9,13H2,1H3
InChIKeyTZUBZXBWPUXYAO-UHFFFAOYSA-N
MW372.50 g/mol
LogP6.69
Rot. Bonds4

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

2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane (PubChem CID 89181503) has the molecular formula C24H30F2O and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
PubChem CID89181503
Molecular FormulaC24H30F2O
Molecular Weight372.50 g/mol
Exact Mass372.23
IUPAC Name2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
SMILESCCC1CCC2C(C3CCC(c4ccc(C5CO5)c(F)c4F)CC3)=CCC12
InChIInChI=1S/C24H30F2O/c1-2-14-7-8-20-17(14)9-10-18(20)15-3-5-16(6-4-15)19-11-12-21(22-13-27-22)24(26)23(19)25/h10-12,14-17,20,22H,2-9,13H2,1H3
InChIKeyTZUBZXBWPUXYAO-UHFFFAOYSA-N
XLogP6.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane (CID 89181503) is 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane is CCC1CCC2C(C3CCC(c4ccc(C5CO5)c(F)c4F)CC3)=CCC12.
What is the InChIKey of 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?
The InChIKey is TZUBZXBWPUXYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O/c1-2-14-7-8-20-17(14)9-10-18(20)15-3-5-16(6-4-15)19-11-12-21(22-13-27-22)24(26)23(19)25/h10-12,14-17,20,22H,2-9,13H2,1H3.
What are the key properties of 2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?
2-[4-[4-(4-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane has a molecular weight of 372.50 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-ethyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).