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

C24H28F2O3 — CID 89429558

IUPAC8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCCOc1ccc(-c2ccc(C3CCC4(CC3)OCCO4)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O3/c1-2-3-14-27-19-6-4-17(5-7-19)20-8-9-21(23(26)22(20)25)18-10-12-24(13-11-18)28-15-16-29-24/h4-9,18H,2-3,10-16H2,1H3
InChIKeyAFVMDSYIZGHQJT-UHFFFAOYSA-N
MW402.48 g/mol
LogP6.21
Rot. Bonds6

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

8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 89429558) has the molecular formula C24H28F2O3 and a molecular weight of 402.48 g/mol. Its IUPAC name is 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane
PubChem CID89429558
Molecular FormulaC24H28F2O3
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCCOc1ccc(-c2ccc(C3CCC4(CC3)OCCO4)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O3/c1-2-3-14-27-19-6-4-17(5-7-19)20-8-9-21(23(26)22(20)25)18-10-12-24(13-11-18)28-15-16-29-24/h4-9,18H,2-3,10-16H2,1H3
InChIKeyAFVMDSYIZGHQJT-UHFFFAOYSA-N
XLogP6.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
CID 89429555
8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 89429554
8-(3,4-difluoro-6-propoxynaphthalen-2-yl)-1,4-dioxaspiro[4.5]decane
CID 162715222
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane (CID 89429558) is 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane is CCCCOc1ccc(-c2ccc(C3CCC4(CC3)OCCO4)c(F)c2F)cc1.
What is the InChIKey of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is AFVMDSYIZGHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O3/c1-2-3-14-27-19-6-4-17(5-7-19)20-8-9-21(23(26)22(20)25)18-10-12-24(13-11-18)28-15-16-29-24/h4-9,18H,2-3,10-16H2,1H3.
What are the key properties of 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane?
8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 402.48 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 89429558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).