8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol

C24H28F2O4 — CID 89429554

IUPAC8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCCCCOc1ccc(-c2ccc(C3(O)CCC4(CC3)OCCO4)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O4/c1-2-3-14-28-18-6-4-17(5-7-18)19-8-9-20(22(26)21(19)25)23(27)10-12-24(13-11-23)29-15-16-30-24/h4-9,27H,2-3,10-16H2,1H3
InChIKeyWWCCLEKKVQAZGT-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.32
Rot. Bonds6

About 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol

8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 89429554) has the molecular formula C24H28F2O4 and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID89429554
Molecular FormulaC24H28F2O4
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol
SMILESCCCCOc1ccc(-c2ccc(C3(O)CCC4(CC3)OCCO4)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O4/c1-2-3-14-28-18-6-4-17(5-7-18)19-8-9-20(22(26)21(19)25)23(27)10-12-24(13-11-23)29-15-16-30-24/h4-9,27H,2-3,10-16H2,1H3
InChIKeyWWCCLEKKVQAZGT-UHFFFAOYSA-N
XLogP5.32
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane
CID 89429558
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol
CID 130176610

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol (CID 89429554) is 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol is CCCCOc1ccc(-c2ccc(C3(O)CCC4(CC3)OCCO4)c(F)c2F)cc1.
What is the InChIKey of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is WWCCLEKKVQAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O4/c1-2-3-14-28-18-6-4-17(5-7-18)19-8-9-20(22(26)21(19)25)23(27)10-12-24(13-11-23)29-15-16-30-24/h4-9,27H,2-3,10-16H2,1H3.
What are the key properties of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol?
8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 418.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 89429554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).