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

C33H43F3O3 — CID 89430111

IUPAC1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H43F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,13,16-18,21,23-25,27H,2-3,5-12,14-15,19-20,22H2,1H3
InChIKeyHWUGKNBXPUWTOB-UHFFFAOYSA-N
MW544.70 g/mol
LogP9.25
Rot. Bonds13

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

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89430111) has the molecular formula C33H43F3O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
PubChem CID89430111
Molecular FormulaC33H43F3O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C33H43F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,13,16-18,21,23-25,27H,2-3,5-12,14-15,19-20,22H2,1H3
InChIKeyHWUGKNBXPUWTOB-UHFFFAOYSA-N
XLogP9.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene with MolForge

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Related Compounds

1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
CID 89429785
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (CID 89430111) is 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(COc3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
The InChIKey is HWUGKNBXPUWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3O3/c1-3-5-19-37-27-14-11-25(12-15-27)28-16-18-31(33(36)32(28)35)39-22-23-7-9-24(10-8-23)26-13-17-30(29(34)21-26)38-20-6-4-2/h4,13,16-18,21,23-25,27H,2-3,5-12,14-15,19-20,22H2,1H3.
What are the key properties of 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 544.70 g/mol, XLogP of 9.25, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).