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

C25H30F2O — CID 139749448

IUPAC1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F
InChIInChI=1S/C25H30F2O/c1-3-5-6-19-7-8-21(17-24(19)26)23-14-11-20(16-25(23)27)18-9-12-22(13-10-18)28-15-4-2/h3,7-8,11,14,16-18,22H,1,4-6,9-10,12-13,15H2,2H3
InChIKeyDKLSQTBKXTVARO-UHFFFAOYSA-N
MW384.51 g/mol
LogP7.20
Rot. Bonds8

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

1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene (PubChem CID 139749448) has the molecular formula C25H30F2O and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
PubChem CID139749448
Molecular FormulaC25H30F2O
Molecular Weight384.51 g/mol
Exact Mass384.23
IUPAC Name1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F
InChIInChI=1S/C25H30F2O/c1-3-5-6-19-7-8-21(17-24(19)26)23-14-11-20(16-25(23)27)18-9-12-22(13-10-18)28-15-4-2/h3,7-8,11,14,16-18,22H,1,4-6,9-10,12-13,15H2,2H3
InChIKeyDKLSQTBKXTVARO-UHFFFAOYSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 57.20
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

2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323
2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 59328690
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
4-but-3-enyl-1-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-2-fluorobenzene
CID 139749265
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486608

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene?
The IUPAC name of 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene (CID 139749448) is 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene?
The canonical SMILES for 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene is C=CCCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F.
What is the InChIKey of 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene?
The InChIKey is DKLSQTBKXTVARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O/c1-3-5-6-19-7-8-21(17-24(19)26)23-14-11-20(16-25(23)27)18-9-12-22(13-10-18)28-15-4-2/h3,7-8,11,14,16-18,22H,1,4-6,9-10,12-13,15H2,2H3.
What are the key properties of 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene?
1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene has a molecular weight of 384.51 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene is sourced from PubChem (CID 139749448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).