4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene

C27H35FO — CID 139749280

IUPAC4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C27H35FO/c1-3-5-7-19-29-25-16-13-23(14-17-25)26-18-15-24(20-27(26)28)22-11-9-21(10-12-22)8-6-4-2/h4,9-12,15,18,20,23,25H,2-3,5-8,13-14,16-17,19H2,1H3
InChIKeyVGWSHCROLJXIMC-UHFFFAOYSA-N
MW394.57 g/mol
LogP7.84
Rot. Bonds10

About 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene

4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene (PubChem CID 139749280) has the molecular formula C27H35FO and a molecular weight of 394.57 g/mol. Its IUPAC name is 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene.

Molecular Properties

Compound Name4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
PubChem CID139749280
Molecular FormulaC27H35FO
Molecular Weight394.57 g/mol
Exact Mass394.27
IUPAC Name4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
SMILESC=CCCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C27H35FO/c1-3-5-7-19-29-25-16-13-23(14-17-25)26-18-15-24(20-27(26)28)22-11-9-21(10-12-22)8-6-4-2/h4,9-12,15,18,20,23,25H,2-3,5-8,13-14,16-17,19H2,1H3
InChIKeyVGWSHCROLJXIMC-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene
CID 139749316
4-but-3-enyl-1-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-2-fluorobenzene
CID 139749265
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869719
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene?
The IUPAC name of 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene (CID 139749280) is 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene.
What is the SMILES notation for 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene?
The canonical SMILES for 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene is C=CCCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1.
What is the InChIKey of 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene?
The InChIKey is VGWSHCROLJXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO/c1-3-5-7-19-29-25-16-13-23(14-17-25)26-18-15-24(20-27(26)28)22-11-9-21(10-12-22)8-6-4-2/h4,9-12,15,18,20,23,25H,2-3,5-8,13-14,16-17,19H2,1H3.
What are the key properties of 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene?
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene has a molecular weight of 394.57 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene is sourced from PubChem (CID 139749280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).