4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol

C23H23F3O2 — CID 70820074

IUPAC4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(O)c(F)c3F)CC2)cc1F
InChIInChI=1S/C23H23F3O2/c1-2-28-14-19-10-9-18(13-20(19)24)16-6-3-15(4-7-16)5-8-17-11-12-21(27)23(26)22(17)25/h9-13,15-16,27H,2-4,6-7,14H2,1H3
InChIKeyKSDJKGFNNLNWOQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.67
Rot. Bonds4

About 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol

4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol (PubChem CID 70820074) has the molecular formula C23H23F3O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
PubChem CID70820074
Molecular FormulaC23H23F3O2
Molecular Weight388.43 g/mol
Exact Mass388.17
IUPAC Name4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
SMILESCCOCc1ccc(C2CCC(C#Cc3ccc(O)c(F)c3F)CC2)cc1F
InChIInChI=1S/C23H23F3O2/c1-2-28-14-19-10-9-18(13-20(19)24)16-6-3-15(4-7-16)5-8-17-11-12-21(27)23(26)22(17)25/h9-13,15-16,27H,2-4,6-7,14H2,1H3
InChIKeyKSDJKGFNNLNWOQ-UHFFFAOYSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820076
1-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70961295
1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 58140691
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
4-cyclopropyl-2-fluoro-1-(methoxymethyl)benzene;ethane
CID 168922268
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846656
[2,3-difluoro-4-[2-[5-(3-fluoro-4-methoxyphenyl)oxan-2-yl]ethynyl]phenyl]methanol
CID 58140736
1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139846938
1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
4-cyclopropyl-2-ethylphenol
CID 22039039

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol?
The IUPAC name of 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol (CID 70820074) is 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol.
What is the SMILES notation for 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol?
The canonical SMILES for 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol is CCOCc1ccc(C2CCC(C#Cc3ccc(O)c(F)c3F)CC2)cc1F.
What is the InChIKey of 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol?
The InChIKey is KSDJKGFNNLNWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O2/c1-2-28-14-19-10-9-18(13-20(19)24)16-6-3-15(4-7-16)5-8-17-11-12-21(27)23(26)22(17)25/h9-13,15-16,27H,2-4,6-7,14H2,1H3.
What are the key properties of 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol?
4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol has a molecular weight of 388.43 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol is sourced from PubChem (CID 70820074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).