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

C30H39FO — CID 138459502

IUPAC4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H39FO/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/h3,15-25H,1,4-14H2,2H3
InChIKeyLZBXGBFTDCXBJC-UHFFFAOYSA-N
MW434.64 g/mol
LogP8.94
Rot. Bonds8

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

4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene (PubChem CID 138459502) has the molecular formula C30H39FO and a molecular weight of 434.64 g/mol. Its IUPAC name is 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
PubChem CID138459502
Molecular FormulaC30H39FO
Molecular Weight434.64 g/mol
Exact Mass434.30
IUPAC Name4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H39FO/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/h3,15-25H,1,4-14H2,2H3
InChIKeyLZBXGBFTDCXBJC-UHFFFAOYSA-N
XLogP8.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
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
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021374
2-(4-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384
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-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene?
The IUPAC name of 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene (CID 138459502) is 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene.
What is the SMILES notation for 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene?
The canonical SMILES for 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]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)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene?
The InChIKey is LZBXGBFTDCXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO/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/h3,15-25H,1,4-14H2,2H3.
What are the key properties of 4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene?
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene has a molecular weight of 434.64 g/mol, XLogP of 8.94, 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)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene is sourced from PubChem (CID 138459502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).