4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol

C23H25F3O3 — CID 147479456

IUPAC4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(O)cc3F)CC2)c(F)c1F
InChIInChI=1S/C23H25F3O3/c1-2-3-12-28-21-11-9-18(22(25)23(21)26)16-6-4-15(5-7-16)14-29-20-10-8-17(27)13-19(20)24/h2,8-11,13,15-16,27H,1,3-7,12,14H2
InChIKeyFDIMEMGNFVZTIB-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.12
Rot. Bonds8

About 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol

4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol (PubChem CID 147479456) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol.

Molecular Properties

Compound Name4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
PubChem CID147479456
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
SMILESC=CCCOc1ccc(C2CCC(COc3ccc(O)cc3F)CC2)c(F)c1F
InChIInChI=1S/C23H25F3O3/c1-2-3-12-28-21-11-9-18(22(25)23(21)26)16-6-4-15(5-7-16)14-29-20-10-8-17(27)13-19(20)24/h2,8-11,13,15-16,27H,1,3-7,12,14H2
InChIKeyFDIMEMGNFVZTIB-UHFFFAOYSA-N
XLogP6.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol
CID 143875193
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
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]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161461439
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol?
The IUPAC name of 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol (CID 147479456) is 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol.
What is the SMILES notation for 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol?
The canonical SMILES for 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol is C=CCCOc1ccc(C2CCC(COc3ccc(O)cc3F)CC2)c(F)c1F.
What is the InChIKey of 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol?
The InChIKey is FDIMEMGNFVZTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c1-2-3-12-28-21-11-9-18(22(25)23(21)26)16-6-4-15(5-7-16)14-29-20-10-8-17(27)13-19(20)24/h2,8-11,13,15-16,27H,1,3-7,12,14H2.
What are the key properties of 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol?
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol has a molecular weight of 406.44 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol is sourced from PubChem (CID 147479456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).