4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol

C25H32F2O3 — CID 130176610

IUPAC4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol
SMILESCCCCOC1(C)CCC(O)(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H32F2O3/c1-4-6-17-30-24(3)13-15-25(28,16-14-24)19-9-7-18(8-10-19)20-11-12-21(29-5-2)23(27)22(20)26/h7-12,28H,4-6,13-17H2,1-3H3
InChIKeyAIBFLJFRJWFJMQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.37
Rot. Bonds8

About 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol

4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol (PubChem CID 130176610) has the molecular formula C25H32F2O3 and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol
PubChem CID130176610
Molecular FormulaC25H32F2O3
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol
SMILESCCCCOC1(C)CCC(O)(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H32F2O3/c1-4-6-17-30-24(3)13-15-25(28,16-14-24)19-9-7-18(8-10-19)20-11-12-21(29-5-2)23(27)22(20)26/h7-12,28H,4-6,13-17H2,1-3H3
InChIKeyAIBFLJFRJWFJMQ-UHFFFAOYSA-N
XLogP6.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-4-methyl-4-propoxycyclohexan-1-ol
CID 130197793
1-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
CID 130197949
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437
3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
CID 148736390
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
8-[4-(4-butoxyphenyl)-2,3-difluorophenyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 89429554
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
CID 145346141
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol (CID 130176610) is 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol is CCCCOC1(C)CCC(O)(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol?
The InChIKey is AIBFLJFRJWFJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O3/c1-4-6-17-30-24(3)13-15-25(28,16-14-24)19-9-7-18(8-10-19)20-11-12-21(29-5-2)23(27)22(20)26/h7-12,28H,4-6,13-17H2,1-3H3.
What are the key properties of 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol?
4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol has a molecular weight of 418.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 130176610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).