1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

C24H26F2O — CID 89178214

IUPAC1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC=CC1CCC2C(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CCC12
InChIInChI=1S/C24H26F2O/c1-3-15-9-10-21-18(15)11-12-19(21)16-5-7-17(8-6-16)20-13-14-22(27-4-2)24(26)23(20)25/h3,5-8,13-15,18-19,21H,1,4,9-12H2,2H3
InChIKeyFBWSJMFAZVDMKK-UHFFFAOYSA-N
MW368.47 g/mol
LogP6.74
Rot. Bonds5

About 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 89178214) has the molecular formula C24H26F2O and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID89178214
Molecular FormulaC24H26F2O
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC=CC1CCC2C(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CCC12
InChIInChI=1S/C24H26F2O/c1-3-15-9-10-21-18(15)11-12-19(21)16-5-7-17(8-6-16)20-13-14-22(27-4-2)24(26)23(20)25/h3,5-8,13-15,18-19,21H,1,4,9-12H2,2H3
InChIKeyFBWSJMFAZVDMKK-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 56.74
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-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89178212
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 134358599
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylphenyl)cyclohex-2-en-1-yl]phenyl]benzene
CID 139334431
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
1-(4-cyclohexylphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 134359475

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 89178214) is 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is C=CC1CCC2C(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CCC12.
What is the InChIKey of 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is FBWSJMFAZVDMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O/c1-3-15-9-10-21-18(15)11-12-19(21)16-5-7-17(8-6-16)20-13-14-22(27-4-2)24(26)23(20)25/h3,5-8,13-15,18-19,21H,1,4,9-12H2,2H3.
What are the key properties of 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 368.47 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 89178214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).