3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran

C22H26F2O3 — CID 121245762

IUPAC3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
SMILESCCCCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H26F2O3/c1-4-5-12-25-17-10-8-15-16-9-11-18(26-13-6-7-14(2)3)20(24)22(16)27-21(15)19(17)23/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyXMFIVEXRYVTPLN-UHFFFAOYSA-N
MW376.44 g/mol
LogP6.86
Rot. Bonds9

About 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran

3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran (PubChem CID 121245762) has the molecular formula C22H26F2O3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran.

Molecular Properties

Compound Name3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
PubChem CID121245762
Molecular FormulaC22H26F2O3
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
SMILESCCCCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H26F2O3/c1-4-5-12-25-17-10-8-15-16-9-11-18(26-13-6-7-14(2)3)20(24)22(16)27-21(15)19(17)23/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyXMFIVEXRYVTPLN-UHFFFAOYSA-N
XLogP6.86
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 56.86
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

3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
4,6-difluoro-7-(4-methylpentoxy)dibenzofuran-3-ol
CID 123550664
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
CID 121242008
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)
CID 159114870
(1R)-1-(7-butoxy-4,6-difluorodibenzofuran-3-yl)propan-1-ol
CID 125490777
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
3-butoxy-7-(cyclopentylmethoxy)-4,6-difluorodibenzofuran
CID 134454098
3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran
CID 146324940
(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
CID 125490766
4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
CID 122606063

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran?
The IUPAC name of 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran (CID 121245762) is 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran.
What is the SMILES notation for 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran?
The canonical SMILES for 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran is CCCCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.
What is the InChIKey of 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran?
The InChIKey is XMFIVEXRYVTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O3/c1-4-5-12-25-17-10-8-15-16-9-11-18(26-13-6-7-14(2)3)20(24)22(16)27-21(15)19(17)23/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran?
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran has a molecular weight of 376.44 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran is sourced from PubChem (CID 121245762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).