1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran

C39H30O3 — CID 158243493

IUPAC1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
SMILESCc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2oc3ccccc3c12
InChIInChI=1S/3C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h3*2-8H,1H3
InChIKeyGFVNMEIDFWNEEP-UHFFFAOYSA-N
MW546.67 g/mol
LogP11.68
Rot. Bonds

About 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran

1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran (PubChem CID 158243493) has the molecular formula C39H30O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran.

Molecular Properties

Compound Name1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
PubChem CID158243493
Molecular FormulaC39H30O3
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC Name1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
SMILESCc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2oc3ccccc3c12
InChIInChI=1S/3C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h3*2-8H,1H3
InChIKeyGFVNMEIDFWNEEP-UHFFFAOYSA-N
XLogP11.68
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-7-(6-methyldibenzofuran-3-yl)dibenzofuran
CID 139460855
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
2,8-diethyldibenzofuran;3,7-diethyldibenzofuran;1,6-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,7-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,6-dimethyldibenzofuran;3,7-dimethyldibenzofuran
CID 159327549
1,6-dimethyldibenzofuran;1,7-dimethyldibenzofuran;2,7-dimethyldibenzofuran;3,6-dimethyldibenzofuran;3,7-dimethyldibenzofuran;4,6-dimethyldibenzofuran;3-methyl-9-(2-methylphenyl)carbazole
CID 160915463
1-methyl-7-phenyldibenzofuran;1-methyl-8-phenyldibenzofuran;2-methyl-8-phenyldibenzofuran;6-methyl-1-phenyldibenzofuran;6-methyl-2-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran
CID 158698987
6-methyl-2-[3-(6-methyldibenzofuran-2-yl)phenyl]dibenzofuran;2-methyl-8-[2-(3-methylphenyl)dibenzofuran-4-yl]dibenzofuran;2-methyl-8-[4-(3-methylphenyl)dibenzofuran-2-yl]dibenzofuran
CID 161457454
3,6-dimethyldibenzofuran;ethane
CID 142097287
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-methyl-6-phenylnaphthalene;2-methyl-7-phenylnaphthalene;1,3,5-trimethylbenzene
CID 159402641
11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 144743872
methane;2-methyl-6-[3-(8-methyldibenzofuran-4-yl)phenyl]dibenzofuran;4-methyl-6-[3-(6-methyldibenzofuran-4-yl)phenyl]dibenzofuran;6-methyl-2-[3-(6-methyldibenzofuran-2-yl)phenyl]dibenzofuran;2-methyl-8-[2-(3-methylphenyl)dibenzofuran-4-yl]dibenzofuran;2-methyl-8-[4-(3-methylphenyl)dibenzofuran-2-yl]dibenzofuran
CID 161126679
1-methyl-4-phenyldibenzofuran;1-methyl-6-phenyldibenzofuran;2-(4-methylphenyl)dibenzofuran;2-methyl-4-phenyldibenzofuran;2-methyl-6-phenyldibenzofuran;3-methyl-4-phenyldibenzofuran;3-methyl-6-phenyldibenzofuran;4-methyl-6-phenyldibenzofuran
CID 158562834
1-methylanthracene;9-methylanthracene;1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyl-3,5-diphenylbenzene;2-methylphenanthrene;9-methylphenanthrene
CID 159841875

Frequently Asked Questions

What is the IUPAC name of 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran?
The IUPAC name of 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran (CID 158243493) is 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran.
What is the SMILES notation for 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran?
The canonical SMILES for 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran is Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2oc3ccccc3c12.
What is the InChIKey of 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran?
The InChIKey is GFVNMEIDFWNEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h3*2-8H,1H3.
What are the key properties of 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran?
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran has a molecular weight of 546.67 g/mol, XLogP of 11.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran is sourced from PubChem (CID 158243493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).