1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene

C32H41F3O2 — CID 89430582

IUPAC1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOC1CCC(c2ccc(C3CCC(/C=C/c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C32H41F3O2/c1-3-5-20-37-26-15-12-24(13-16-26)29-19-18-28(31(34)32(29)35)23-9-6-22(7-10-23)8-11-25-14-17-27(36-4-2)21-30(25)33/h8,11,14,17-19,21-24,26H,3-7,9-10,12-13,15-16,20H2,1-2H3/b11-8+
InChIKeyKRKHTYRIGBHFKR-DHZHZOJOSA-N
MW514.67 g/mol
LogP9.33
Rot. Bonds10

About 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene

1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89430582) has the molecular formula C32H41F3O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID89430582
Molecular FormulaC32H41F3O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOC1CCC(c2ccc(C3CCC(/C=C/c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C32H41F3O2/c1-3-5-20-37-26-15-12-24(13-16-26)29-19-18-28(31(34)32(29)35)23-9-6-22(7-10-23)8-11-25-14-17-27(36-4-2)21-30(25)33/h8,11,14,17-19,21-24,26H,3-7,9-10,12-13,15-16,20H2,1-2H3/b11-8+
InChIKeyKRKHTYRIGBHFKR-DHZHZOJOSA-N
XLogP9.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430585
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene (CID 89430582) is 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene is CCCCOC1CCC(c2ccc(C3CCC(/C=C/c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is KRKHTYRIGBHFKR-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H41F3O2/c1-3-5-20-37-26-15-12-24(13-16-26)29-19-18-28(31(34)32(29)35)23-9-6-22(7-10-23)8-11-25-14-17-27(36-4-2)21-30(25)33/h8,11,14,17-19,21-24,26H,3-7,9-10,12-13,15-16,20H2,1-2H3/b11-8+.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 514.67 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).