ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran

C21H26O3 — CID 159698745

IUPACethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran
SMILESC=C1Cc2ccccc2O1.C=C1Oc2ccccc2O1.CC.CC
InChIInChI=1S/C9H8O.C8H6O2.2C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h2-5H,1,6H2;2-5H,1H2;2*1-2H3
InChIKeyMXIQXXFTCPFYPH-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.12
Rot. Bonds

About ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran

ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran (PubChem CID 159698745) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran.

Molecular Properties

Compound Nameethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran
PubChem CID159698745
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran
SMILESC=C1Cc2ccccc2O1.C=C1Oc2ccccc2O1.CC.CC
InChIInChI=1S/C9H8O.C8H6O2.2C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h2-5H,1,6H2;2-5H,1H2;2*1-2H3
InChIKeyMXIQXXFTCPFYPH-UHFFFAOYSA-N
XLogP6.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18172585
5,8-dihydrochromeno[3,2-c]xanthene;ethane;methanol
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CID 69049558
12,14-dihydrochromeno[3,2-b]xanthene;ethane;methanol
CID 160728687
ethane;4H-pyran;9H-xanthene
CID 159470126
anthracene;9H-xanthene
CID 141402821
ethane;2-methylidene-1,3-dihydroindene
CID 90790754
sulfuric acid;9H-xanthene
CID 69337657
1-bromo-9H-xanthene;9H-xanthene
CID 174712211
11H-benzo[c][1]benzoxepin-6-one
CID 827435

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran?
The IUPAC name of ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran (CID 159698745) is ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran.
What is the SMILES notation for ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran?
The canonical SMILES for ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran is C=C1Cc2ccccc2O1.C=C1Oc2ccccc2O1.CC.CC.
What is the InChIKey of ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran?
The InChIKey is MXIQXXFTCPFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H6O2.2C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h2-5H,1,6H2;2-5H,1H2;2*1-2H3.
What are the key properties of ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran?
ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran has a molecular weight of 326.44 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidene-1,3-benzodioxole;2-methylidene-3H-1-benzofuran is sourced from PubChem (CID 159698745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).