(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

C19H15BrO5 — CID 7480699

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cc4c(cc3Br)OCO4)coc2c1
InChIInChI=1S/C19H15BrO5/c1-11-2-3-14-12(8-22-16(14)4-11)6-19(21)23-9-13-5-17-18(7-15(13)20)25-10-24-17/h2-5,7-8H,6,9-10H2,1H3
InChIKeyQVLFMYAPHDTVGO-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.52
Rot. Bonds4

About (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7480699) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7480699
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cc4c(cc3Br)OCO4)coc2c1
InChIInChI=1S/C19H15BrO5/c1-11-2-3-14-12(8-22-16(14)4-11)6-19(21)23-9-13-5-17-18(7-15(13)20)25-10-24-17/h2-5,7-8H,6,9-10H2,1H3
InChIKeyQVLFMYAPHDTVGO-UHFFFAOYSA-N
XLogP4.52
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 2548046
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
methyl 4-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 2418998
2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
methyl 3-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 8525344
2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86888711
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8850024
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525179

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 7480699) is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCc3cc4c(cc3Br)OCO4)coc2c1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is QVLFMYAPHDTVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c1-11-2-3-14-12(8-22-16(14)4-11)6-19(21)23-9-13-5-17-18(7-15(13)20)25-10-24-17/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 403.23 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7480699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).