5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane

C24H29F3O3 — CID 126764693

IUPAC5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCOC)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C24H29F3O3/c1-3-4-12-29-22-10-9-20(23(26)24(22)27)16-6-8-19(21(25)14-16)17-5-7-18(30-15-17)11-13-28-2/h6,8-10,14,17-18H,3-5,7,11-13,15H2,1-2H3
InChIKeyFFEBPXBHFFYEHE-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.25
Rot. Bonds9

About 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane

5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane (PubChem CID 126764693) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane.

Molecular Properties

Compound Name5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
PubChem CID126764693
Molecular FormulaC24H29F3O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCOC)OC3)c(F)c2)c(F)c1F
InChIInChI=1S/C24H29F3O3/c1-3-4-12-29-22-10-9-20(23(26)24(22)27)16-6-8-19(21(25)14-16)17-5-7-18(30-15-17)11-13-28-2/h6,8-10,14,17-18H,3-5,7,11-13,15H2,1-2H3
InChIKeyFFEBPXBHFFYEHE-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
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-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane?
The IUPAC name of 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane (CID 126764693) is 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane.
What is the SMILES notation for 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane?
The canonical SMILES for 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane is CCCCOc1ccc(-c2ccc(C3CCC(CCOC)OC3)c(F)c2)c(F)c1F.
What is the InChIKey of 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane?
The InChIKey is FFEBPXBHFFYEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O3/c1-3-4-12-29-22-10-9-20(23(26)24(22)27)16-6-8-19(21(25)14-16)17-5-7-18(30-15-17)11-13-28-2/h6,8-10,14,17-18H,3-5,7,11-13,15H2,1-2H3.
What are the key properties of 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane?
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane has a molecular weight of 422.49 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane is sourced from PubChem (CID 126764693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).