5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane

C25H31F3O2 — CID 126764872

IUPAC5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)cc2F)c(F)c1F
InChIInChI=1S/C25H31F3O2/c1-3-5-6-14-29-23-13-12-21(24(27)25(23)28)20-11-9-17(15-22(20)26)18-8-10-19(7-4-2)30-16-18/h9,11-13,15,18-19H,3-8,10,14,16H2,1-2H3
InChIKeyGSWDKMQFRFKUNJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.40
Rot. Bonds9

About 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane

5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane (PubChem CID 126764872) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
PubChem CID126764872
Molecular FormulaC25H31F3O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)cc2F)c(F)c1F
InChIInChI=1S/C25H31F3O2/c1-3-5-6-14-29-23-13-12-21(24(27)25(23)28)20-11-9-17(15-22(20)26)18-8-10-19(7-4-2)30-16-18/h9,11-13,15,18-19H,3-8,10,14,16H2,1-2H3
InChIKeyGSWDKMQFRFKUNJ-UHFFFAOYSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764924
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
CID 126764861
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-butyloxane;2-butyl-5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane;5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-2-methoxyoxane;5-[4-(2,3-difluoro-4-propoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-2-methoxyoxane;5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-methoxyoxane
CID 159003732
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane (CID 126764872) is 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane is CCCCCOc1ccc(-c2ccc(C3CCC(CCC)OC3)cc2F)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane?
The InChIKey is GSWDKMQFRFKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-3-5-6-14-29-23-13-12-21(24(27)25(23)28)20-11-9-17(15-22(20)26)18-8-10-19(7-4-2)30-16-18/h9,11-13,15,18-19H,3-8,10,14,16H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane?
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane has a molecular weight of 420.52 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane is sourced from PubChem (CID 126764872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).