1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene

C28H30F4O2 — CID 58995783

IUPAC1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(CCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C28H30F4O2/c1-3-5-19-33-25-16-13-23(26(29)27(25)30)17-18-28(31,32)34-24-14-11-22(12-15-24)21-9-7-20(6-4-2)8-10-21/h7-16H,3-6,17-19H2,1-2H3
InChIKeyORVAJDGXVLGFGU-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.37
Rot. Bonds12

About 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene

1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene (PubChem CID 58995783) has the molecular formula C28H30F4O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
PubChem CID58995783
Molecular FormulaC28H30F4O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(CCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C28H30F4O2/c1-3-5-19-33-25-16-13-23(26(29)27(25)30)17-18-28(31,32)34-24-14-11-22(12-15-24)21-9-7-20(6-4-2)8-10-21/h7-16H,3-6,17-19H2,1-2H3
InChIKeyORVAJDGXVLGFGU-UHFFFAOYSA-N
XLogP8.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene 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

1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
CID 58995758
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 58953424
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene (CID 58995783) is 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene is CCCCOc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(CCC)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene?
The InChIKey is ORVAJDGXVLGFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O2/c1-3-5-19-33-25-16-13-23(26(29)27(25)30)17-18-28(31,32)34-24-14-11-22(12-15-24)21-9-7-20(6-4-2)8-10-21/h7-16H,3-6,17-19H2,1-2H3.
What are the key properties of 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene?
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene has a molecular weight of 474.54 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene is sourced from PubChem (CID 58995783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).