4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)

C36H34F6O3 — CID 158886746

IUPAC4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)
SMILESCc1cc2c(c(F)c1F)OC(C)CC2.Cc1cc2c(c(F)c1F)OC(C)CC2.Cc1ccc2c(oc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C14H10F2O.2C11H12F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;2*1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h3-6H,1-2H3;2*5,7H,3-4H2,1-2H3
InChIKeyJDSNHWYRNNPKSY-UHFFFAOYSA-N
MW628.65 g/mol
LogP10.45
Rot. Bonds

About 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)

4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene) (PubChem CID 158886746) has the molecular formula C36H34F6O3 and a molecular weight of 628.65 g/mol. Its IUPAC name is 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene).

Molecular Properties

Compound Name4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)
PubChem CID158886746
Molecular FormulaC36H34F6O3
Molecular Weight628.65 g/mol
Exact Mass628.24
IUPAC Name4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)
SMILESCc1cc2c(c(F)c1F)OC(C)CC2.Cc1cc2c(c(F)c1F)OC(C)CC2.Cc1ccc2c(oc3c(F)c(C)ccc32)c1F
InChIInChI=1S/C14H10F2O.2C11H12F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;2*1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h3-6H,1-2H3;2*5,7H,3-4H2,1-2H3
InChIKeyJDSNHWYRNNPKSY-UHFFFAOYSA-N
XLogP10.45
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-difluoro-3,7-dimethyldibenzofuran;7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene
CID 161217958
4,6-difluoro-3,7-dimethyldibenzofuran;7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene;1,8-difluoro-2,7-dimethylphenanthrene;3,4,5,6-tetrafluoro-2,7-dimethylphenanthrene
CID 158318873
8-chloro-7-fluoro-2,6-dimethyl-3,4-dihydro-2H-chromene
CID 59795393
7,8-difluoro-2-methyl-6-[1-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene
CID 126578543
6-(4-ethylphenyl)-7,8-difluoro-2-methyl-3,4-dihydro-2H-chromene
CID 69234280
4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)dibenzofuran;molecular hydrogen
CID 160681827
8-(fluoromethoxy)-2,6-dimethyl-3,4-dihydro-2H-chromene-7-carbonyl fluoride
CID 89242607
2,5,8-trimethyl-3,4-dihydro-2H-chromene
CID 167473800
4,6-difluoro-3-methyl-7-prop-1-en-2-yldibenzofuran
CID 167121438
8-(fluoromethyl)-2,6-dimethyl-3,4-dihydro-2H-chromene
CID 59795217
8-(difluoromethyl)-2,6-dimethyl-3,4-dihydro-2H-chromene
CID 59795057
(2R)-7,8-difluoro-2,6-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 146513839

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)?
The IUPAC name of 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene) (CID 158886746) is 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene).
What is the SMILES notation for 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)?
The canonical SMILES for 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene) is Cc1cc2c(c(F)c1F)OC(C)CC2.Cc1cc2c(c(F)c1F)OC(C)CC2.Cc1ccc2c(oc3c(F)c(C)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)?
The InChIKey is JDSNHWYRNNPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O.2C11H12F2O/c1-7-3-5-9-10-6-4-8(2)12(16)14(10)17-13(9)11(7)15;2*1-6-5-8-4-3-7(2)14-11(8)10(13)9(6)12/h3-6H,1-2H3;2*5,7H,3-4H2,1-2H3.
What are the key properties of 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene)?
4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene) has a molecular weight of 628.65 g/mol, XLogP of 10.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3,7-dimethyldibenzofuran;bis(7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene) is sourced from PubChem (CID 158886746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).