1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene

C31H32F4O3 — CID 89430565

IUPAC1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C31H32F4O3/c1-3-5-18-37-26-16-17-27(31(35)30(26)34)38-19-20-6-8-21(9-7-20)24-14-15-25(29(33)28(24)32)22-10-12-23(13-11-22)36-4-2/h3,6-9,14-17,22-23H,1,4-5,10-13,18-19H2,2H3
InChIKeyWQKKIPKMKUELBE-UHFFFAOYSA-N
MW528.59 g/mol
LogP8.51
Rot. Bonds11

About 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene

1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene (PubChem CID 89430565) has the molecular formula C31H32F4O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
PubChem CID89430565
Molecular FormulaC31H32F4O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C31H32F4O3/c1-3-5-18-37-26-16-17-27(31(35)30(26)34)38-19-20-6-8-21(9-7-20)24-14-15-25(29(33)28(24)32)22-10-12-23(13-11-22)36-4-2/h3,6-9,14-17,22-23H,1,4-5,10-13,18-19H2,2H3
InChIKeyWQKKIPKMKUELBE-UHFFFAOYSA-N
XLogP8.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 58.51
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-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene with MolForge

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Related Compounds

1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
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)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene?
The IUPAC name of 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene (CID 89430565) is 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene is C=CCCOc1ccc(OCc2ccc(-c3ccc(C4CCC(OCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene?
The InChIKey is WQKKIPKMKUELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O3/c1-3-5-18-37-26-16-17-27(31(35)30(26)34)38-19-20-6-8-21(9-7-20)24-14-15-25(29(33)28(24)32)22-10-12-23(13-11-22)36-4-2/h3,6-9,14-17,22-23H,1,4-5,10-13,18-19H2,2H3.
What are the key properties of 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene?
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene has a molecular weight of 528.59 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene is sourced from PubChem (CID 89430565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).