1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene

C46H54F8O3 — CID 134273785

IUPAC1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(CCc2ccc(OCCCCCCC(F)(F)CCCCCCOc3ccc(CCc4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C46H54F8O3/c1-3-4-27-57-41-24-21-36(44(51)45(41)52)18-16-34-20-23-38(31-40(34)48)56-29-12-8-6-10-26-46(53,54)25-9-5-7-11-28-55-37-22-19-33(39(47)30-37)15-17-35-14-13-32(2)42(49)43(35)50/h13-14,19-24,30-31H,3-12,15-18,25-29H2,1-2H3
InChIKeyNUHDCAKENPGWBA-UHFFFAOYSA-N
MW806.92 g/mol
LogP13.57
Rot. Bonds26

About 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene

1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene (PubChem CID 134273785) has the molecular formula C46H54F8O3 and a molecular weight of 806.92 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene
PubChem CID134273785
Molecular FormulaC46H54F8O3
Molecular Weight806.92 g/mol
Exact Mass806.39
IUPAC Name1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(CCc2ccc(OCCCCCCC(F)(F)CCCCCCOc3ccc(CCc4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C46H54F8O3/c1-3-4-27-57-41-24-21-36(44(51)45(41)52)18-16-34-20-23-38(31-40(34)48)56-29-12-8-6-10-26-46(53,54)25-9-5-7-11-28-55-37-22-19-33(39(47)30-37)15-17-35-14-13-32(2)42(49)43(35)50/h13-14,19-24,30-31H,3-12,15-18,25-29H2,1-2H3
InChIKeyNUHDCAKENPGWBA-UHFFFAOYSA-N
XLogP13.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene with MolForge

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Related Compounds

[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol
CID 134273748
1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 122542448
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
CID 21335708
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene (CID 134273785) is 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene is CCCCOc1ccc(CCc2ccc(OCCCCCCC(F)(F)CCCCCCOc3ccc(CCc4ccc(C)c(F)c4F)c(F)c3)cc2F)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene?
The InChIKey is NUHDCAKENPGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F8O3/c1-3-4-27-57-41-24-21-36(44(51)45(41)52)18-16-34-20-23-38(31-40(34)48)56-29-12-8-6-10-26-46(53,54)25-9-5-7-11-28-55-37-22-19-33(39(47)30-37)15-17-35-14-13-32(2)42(49)43(35)50/h13-14,19-24,30-31H,3-12,15-18,25-29H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene?
1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene has a molecular weight of 806.92 g/mol, XLogP of 13.57, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 134273785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).