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

C31H38F4O3 — CID 89429690

IUPAC1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(OCc3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H38F4O3/c1-3-5-18-37-27-17-16-26(30(34)31(27)35)21-8-13-24(14-9-21)38-19-22-10-15-25(29(33)28(22)32)20-6-11-23(12-7-20)36-4-2/h3,10,15-17,20-21,23-24H,1,4-9,11-14,18-19H2,2H3
InChIKeyJSRFEQWYPISQSR-UHFFFAOYSA-N
MW534.63 g/mol
LogP8.50
Rot. Bonds11

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

1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89429690) has the molecular formula C31H38F4O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
PubChem CID89429690
Molecular FormulaC31H38F4O3
Molecular Weight534.63 g/mol
Exact Mass534.28
IUPAC Name1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
SMILESC=CCCOc1ccc(C2CCC(OCc3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C31H38F4O3/c1-3-5-18-37-27-17-16-26(30(34)31(27)35)21-8-13-24(14-9-21)38-19-22-10-15-25(29(33)28(22)32)20-6-11-23(12-7-20)36-4-2/h3,10,15-17,20-21,23-24H,1,4-9,11-14,18-19H2,2H3
InChIKeyJSRFEQWYPISQSR-UHFFFAOYSA-N
XLogP8.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 58.50
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]methoxy]cyclohexyl]-2,3-difluorobenzene with MolForge

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Related Compounds

1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430258
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161461439
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene (CID 89429690) is 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene is C=CCCOc1ccc(C2CCC(OCc3ccc(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]methoxy]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is JSRFEQWYPISQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O3/c1-3-5-18-37-27-17-16-26(30(34)31(27)35)21-8-13-24(14-9-21)38-19-22-10-15-25(29(33)28(22)32)20-6-11-23(12-7-20)36-4-2/h3,10,15-17,20-21,23-24H,1,4-9,11-14,18-19H2,2H3.
What are the key properties of 1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene?
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 534.63 g/mol, XLogP of 8.50, 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]methoxy]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89429690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).