4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene

C25H31FO — CID 139749386

IUPAC4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C25H31FO/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h3,7-11,16,18,21,23H,1,4-6,12-15,17H2,2H3
InChIKeyDIDDEBOMXJRDSI-UHFFFAOYSA-N
MW366.52 g/mol
LogP7.06
Rot. Bonds8

About 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene

4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene (PubChem CID 139749386) has the molecular formula C25H31FO and a molecular weight of 366.52 g/mol. Its IUPAC name is 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
PubChem CID139749386
Molecular FormulaC25H31FO
Molecular Weight366.52 g/mol
Exact Mass366.24
IUPAC Name4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C25H31FO/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h3,7-11,16,18,21,23H,1,4-6,12-15,17H2,2H3
InChIKeyDIDDEBOMXJRDSI-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 57.06
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-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
4-but-3-enyl-1-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-2-fluorobenzene
CID 139749265
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864925
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
CID 139749280
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 59328690
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene?
The IUPAC name of 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene (CID 139749386) is 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene.
What is the SMILES notation for 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene?
The canonical SMILES for 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene is C=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2)c(F)c1.
What is the InChIKey of 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene?
The InChIKey is DIDDEBOMXJRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h3,7-11,16,18,21,23H,1,4-6,12-15,17H2,2H3.
What are the key properties of 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene?
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene has a molecular weight of 366.52 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene is sourced from PubChem (CID 139749386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).