5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane

C24H29F3O3 — CID 126765420

IUPAC5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(OCC)OC3)c(F)c2F)cc1F
InChIInChI=1S/C24H29F3O3/c1-3-5-6-13-29-21-11-7-16(14-20(21)25)18-9-10-19(24(27)23(18)26)17-8-12-22(28-4-2)30-15-17/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3
InChIKeyPUCYZVLKBOERLG-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.60
Rot. Bonds9

About 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane

5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane (PubChem CID 126765420) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
PubChem CID126765420
Molecular FormulaC24H29F3O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(OCC)OC3)c(F)c2F)cc1F
InChIInChI=1S/C24H29F3O3/c1-3-5-6-13-29-21-11-7-16(14-20(21)25)18-9-10-19(24(27)23(18)26)17-8-12-22(28-4-2)30-15-17/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3
InChIKeyPUCYZVLKBOERLG-UHFFFAOYSA-N
XLogP6.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.60
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

5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-ethoxyoxane
CID 126764605
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane?
The IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane (CID 126765420) is 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane?
The canonical SMILES for 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane is CCCCCOc1ccc(-c2ccc(C3CCC(OCC)OC3)c(F)c2F)cc1F.
What is the InChIKey of 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane?
The InChIKey is PUCYZVLKBOERLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O3/c1-3-5-6-13-29-21-11-7-16(14-20(21)25)18-9-10-19(24(27)23(18)26)17-8-12-22(28-4-2)30-15-17/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane?
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane has a molecular weight of 422.49 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane is sourced from PubChem (CID 126765420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).