methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate

C17H18O3 — CID 100993605

IUPACmethyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate
SMILESCOC(=O)CC1c2c(ccc3ccccc23)OC1(C)C
InChIInChI=1S/C17H18O3/c1-17(2)13(10-15(18)19-3)16-12-7-5-4-6-11(12)8-9-14(16)20-17/h4-9,13H,10H2,1-3H3
InChIKeyWBJOIBYWLDHOJZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.66
Rot. Bonds2

About methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate

methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate (PubChem CID 100993605) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate
PubChem CID100993605
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate
SMILESCOC(=O)CC1c2c(ccc3ccccc23)OC1(C)C
InChIInChI=1S/C17H18O3/c1-17(2)13(10-15(18)19-3)16-12-7-5-4-6-11(12)8-9-14(16)20-17/h4-9,13H,10H2,1-3H3
InChIKeyWBJOIBYWLDHOJZ-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate (CID 100993605) is methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate is COC(=O)CC1c2c(ccc3ccccc23)OC1(C)C.
What is the InChIKey of methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate?
The InChIKey is WBJOIBYWLDHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2)13(10-15(18)19-3)16-12-7-5-4-6-11(12)8-9-14(16)20-17/h4-9,13H,10H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate?
methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate has a molecular weight of 270.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-1H-benzo[e][1]benzofuran-1-yl)acetate is sourced from PubChem (CID 100993605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).