6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene

C23H30F2O — CID 71001158

IUPAC6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCOc1ccc(C2CCC(C3=CCC4C(C)CCC34)CC2)c(F)c1F
InChIInChI=1S/C23H30F2O/c1-3-26-21-13-12-19(22(24)23(21)25)16-7-5-15(6-8-16)18-11-10-17-14(2)4-9-20(17)18/h11-17,20H,3-10H2,1-2H3
InChIKeyJYMSTDATTPYMTK-UHFFFAOYSA-N
MW360.49 g/mol
LogP6.63
Rot. Bonds4

About 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene

6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001158) has the molecular formula C23H30F2O and a molecular weight of 360.49 g/mol. Its IUPAC name is 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID71001158
Molecular FormulaC23H30F2O
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCOc1ccc(C2CCC(C3=CCC4C(C)CCC34)CC2)c(F)c1F
InChIInChI=1S/C23H30F2O/c1-3-26-21-13-12-19(22(24)23(21)25)16-7-5-15(6-8-16)18-11-10-17-14(2)4-9-20(17)18/h11-17,20H,3-10H2,1-2H3
InChIKeyJYMSTDATTPYMTK-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]propan-1-ol
CID 118967053
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
3-(4-ethoxy-2,3-difluorophenyl)-6-(4-methylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118586739
1-ethoxy-2,3-difluoro-4-[4-(2-fluoroprop-1-enyl)cyclohexyl]benzene
CID 123762040
1-ethenyl-4-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 58140557
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
1-[4-[(E)-but-2-enoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 118302717
1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643391

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001158) is 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene is CCOc1ccc(C2CCC(C3=CCC4C(C)CCC34)CC2)c(F)c1F.
What is the InChIKey of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is JYMSTDATTPYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O/c1-3-26-21-13-12-19(22(24)23(21)25)16-7-5-15(6-8-16)18-11-10-17-14(2)4-9-20(17)18/h11-17,20H,3-10H2,1-2H3.
What are the key properties of 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene?
6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 360.49 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-methyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).