1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene

C34H45F3O2 — CID 89429790

IUPAC1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C34H45F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h4,15,18-20,23-26,28H,2-3,5-14,16-17,21-22H2,1H3
InChIKeyOJIMFRTWLOKENS-UHFFFAOYSA-N
MW542.73 g/mol
LogP9.81
Rot. Bonds13

About 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene

1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89429790) has the molecular formula C34H45F3O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
PubChem CID89429790
Molecular FormulaC34H45F3O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C34H45F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h4,15,18-20,23-26,28H,2-3,5-14,16-17,21-22H2,1H3
InChIKeyOJIMFRTWLOKENS-UHFFFAOYSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430258
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
CID 89430015
2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837114
[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]methanol
CID 58141205
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-[(E)-2-[4-(4-but-3-enoxy-2-fluorophenyl)phenyl]ethenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429758
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (CID 89429790) is 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(CCc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The InChIKey is OJIMFRTWLOKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-19-15-27(33(36)34(31)37)12-9-24-7-10-25(11-8-24)30-20-18-29(23-32(30)35)39-22-6-4-2/h4,15,18-20,23-26,28H,2-3,5-14,16-17,21-22H2,1H3.
What are the key properties of 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 542.73 g/mol, XLogP of 9.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).