4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one

C22H24F2O2 — CID 89429555

IUPAC4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
SMILESCCCCOc1ccc(-c2ccc(C3CCC(=O)CC3)c(F)c2F)cc1
InChIInChI=1S/C22H24F2O2/c1-2-3-14-26-18-10-6-16(7-11-18)20-13-12-19(21(23)22(20)24)15-4-8-17(25)9-5-15/h6-7,10-13,15H,2-5,8-9,14H2,1H3
InChIKeyIFWDXJLXPCZCGH-UHFFFAOYSA-N
MW358.43 g/mol
LogP6.04
Rot. Bonds6

About 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one

4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one (PubChem CID 89429555) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
PubChem CID89429555
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one
SMILESCCCCOc1ccc(-c2ccc(C3CCC(=O)CC3)c(F)c2F)cc1
InChIInChI=1S/C22H24F2O2/c1-2-3-14-26-18-10-6-16(7-11-18)20-13-12-19(21(23)22(20)24)15-4-8-17(25)9-5-15/h6-7,10-13,15H,2-5,8-9,14H2,1H3
InChIKeyIFWDXJLXPCZCGH-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
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
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
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one?
The IUPAC name of 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one (CID 89429555) is 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one is CCCCOc1ccc(-c2ccc(C3CCC(=O)CC3)c(F)c2F)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one?
The InChIKey is IFWDXJLXPCZCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-2-3-14-26-18-10-6-16(7-11-18)20-13-12-19(21(23)22(20)24)15-4-8-17(25)9-5-15/h6-7,10-13,15H,2-5,8-9,14H2,1H3.
What are the key properties of 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one?
4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one has a molecular weight of 358.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexan-1-one is sourced from PubChem (CID 89429555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).