4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene

C30H33FO — CID 138459506

IUPAC4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H33FO/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-30(32-4-2)29(31)21-28/h3,11-23H,1,4-10H2,2H3
InChIKeyGXRKSOSCDFWGCN-UHFFFAOYSA-N
MW428.59 g/mol
LogP8.80
Rot. Bonds8

About 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene

4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene (PubChem CID 138459506) has the molecular formula C30H33FO and a molecular weight of 428.59 g/mol. Its IUPAC name is 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
PubChem CID138459506
Molecular FormulaC30H33FO
Molecular Weight428.59 g/mol
Exact Mass428.25
IUPAC Name4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H33FO/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-30(32-4-2)29(31)21-28/h3,11-23H,1,4-10H2,2H3
InChIKeyGXRKSOSCDFWGCN-UHFFFAOYSA-N
XLogP8.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 58.80
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

4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
4-[2-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl]ethyl]-1-pent-4-enylsilinane
CID 54732129
1-ethoxy-2-fluoro-4-[4-(4-prop-2-enoxycyclohexyl)phenyl]benzene
CID 138459505
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]-1-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
CID 139983621
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-[4-[[4-(4-ethenylphenyl)cyclohexyl]methoxy]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607142

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene?
The IUPAC name of 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene (CID 138459506) is 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene.
What is the SMILES notation for 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene?
The canonical SMILES for 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene?
The InChIKey is GXRKSOSCDFWGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-30(32-4-2)29(31)21-28/h3,11-23H,1,4-10H2,2H3.
What are the key properties of 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene?
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene has a molecular weight of 428.59 g/mol, XLogP of 8.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene is sourced from PubChem (CID 138459506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).