4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran

C21H20F2O3 — CID 121242008

IUPAC4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
SMILESCC#COc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C21H20F2O3/c1-4-11-24-16-9-7-14-15-8-10-17(25-12-5-6-13(2)3)19(23)21(15)26-20(14)18(16)22/h7-10,13H,5-6,12H2,1-3H3
InChIKeyFQGKOBPGUAUSKR-UHFFFAOYSA-N
MW358.38 g/mol
LogP6.04
Rot. Bonds6

About 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran

4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran (PubChem CID 121242008) has the molecular formula C21H20F2O3 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
PubChem CID121242008
Molecular FormulaC21H20F2O3
Molecular Weight358.38 g/mol
Exact Mass358.14
IUPAC Name4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
SMILESCC#COc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C21H20F2O3/c1-4-11-24-16-9-7-14-15-8-10-17(25-12-5-6-13(2)3)19(23)21(15)26-20(14)18(16)22/h7-10,13H,5-6,12H2,1-3H3
InChIKeyFQGKOBPGUAUSKR-UHFFFAOYSA-N
XLogP6.04
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran?
The IUPAC name of 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran (CID 121242008) is 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran?
The canonical SMILES for 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran is CC#COc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran?
The InChIKey is FQGKOBPGUAUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O3/c1-4-11-24-16-9-7-14-15-8-10-17(25-12-5-6-13(2)3)19(23)21(15)26-20(14)18(16)22/h7-10,13H,5-6,12H2,1-3H3.
What are the key properties of 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran?
4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran has a molecular weight of 358.38 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran is sourced from PubChem (CID 121242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).