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

C23H22F2O — CID 89181631

IUPAC2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)=CCC12
InChIInChI=1S/C23H22F2O/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/h3-6,9-11,13,16,19,21H,2,7-8,12H2,1H3
InChIKeyMHEPVYZIEAVHHR-UHFFFAOYSA-N
MW352.42 g/mol
LogP6.15
Rot. Bonds3

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

2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane (PubChem CID 89181631) has the molecular formula C23H22F2O and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
PubChem CID89181631
Molecular FormulaC23H22F2O
Molecular Weight352.42 g/mol
Exact Mass352.16
IUPAC Name2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
SMILESCC1CCC2C(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)=CCC12
InChIInChI=1S/C23H22F2O/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/h3-6,9-11,13,16,19,21H,2,7-8,12H2,1H3
InChIKeyMHEPVYZIEAVHHR-UHFFFAOYSA-N
XLogP6.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
CID 89045870
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89124530
2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997577
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
1-[2-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]phenyl]butan-1-ol
CID 89181601
2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997622
2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
CID 89145667
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
CID 89045959
6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001110
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane (CID 89181631) is 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-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-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
The InChIKey is MHEPVYZIEAVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O/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/h3-6,9-11,13,16,19,21H,2,7-8,12H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane?
2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane has a molecular weight of 352.42 g/mol, XLogP of 6.15, 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-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane is sourced from PubChem (CID 89181631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).