3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)

C60H62F6O7 — CID 159114870

IUPAC3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)
SMILESCC#CCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H22F2O3.2C19H20F2O2/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;2*1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h8-11,14H,6-7,12-13H2,1-3H3;2*6-9,11H,4-5,10H2,1-3H3
InChIKeyKEYOGDMBLINXMO-UHFFFAOYSA-N
MW1009.14 g/mol
LogP18.06
Rot. Bonds17

About 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)

3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran) (PubChem CID 159114870) has the molecular formula C60H62F6O7 and a molecular weight of 1009.14 g/mol. Its IUPAC name is 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran).

Molecular Properties

Compound Name3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)
PubChem CID159114870
Molecular FormulaC60H62F6O7
Molecular Weight1009.14 g/mol
Exact Mass1008.44
IUPAC Name3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)
SMILESCC#CCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F
InChIInChI=1S/C22H22F2O3.2C19H20F2O2/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;2*1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h8-11,14H,6-7,12-13H2,1-3H3;2*6-9,11H,4-5,10H2,1-3H3
InChIKeyKEYOGDMBLINXMO-UHFFFAOYSA-N
XLogP18.06
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.14
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
CID 121242008
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
CID 121245762
4,6-difluoro-7-(4-methylpentoxy)dibenzofuran-3-ol
CID 123550664
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
1-but-2-ynoxy-2-fluoro-3-methylbenzene
CID 103988295
4-fluoro-2-methyl-1-(4-methylpentoxy)benzene
CID 83168738
4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
CID 122606063
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291
(1R)-1-(7-butoxy-4,6-difluorodibenzofuran-3-yl)propan-1-ol
CID 125490777

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)?
The IUPAC name of 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran) (CID 159114870) is 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran).
What is the SMILES notation for 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)?
The canonical SMILES for 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran) is CC#CCOc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.Cc1ccc2c(oc3c(F)c(OCCCC(C)C)ccc32)c1F.
What is the InChIKey of 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)?
The InChIKey is KEYOGDMBLINXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O3.2C19H20F2O2/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;2*1-11(2)5-4-10-22-15-9-8-14-13-7-6-12(3)16(20)18(13)23-19(14)17(15)21/h8-11,14H,6-7,12-13H2,1-3H3;2*6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran)?
3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran) has a molecular weight of 1009.14 g/mol, XLogP of 18.06, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran;bis(4,6-difluoro-3-methyl-7-(4-methylpentoxy)dibenzofuran) is sourced from PubChem (CID 159114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).