(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

C20H17ClO5 — CID 2548046

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cc(Cl)cc4c3OCOC4)coc2c1
InChIInChI=1S/C20H17ClO5/c1-12-2-3-17-13(9-24-18(17)4-12)7-19(22)25-10-15-6-16(21)5-14-8-23-11-26-20(14)15/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBTIVTKHLVSNYFK-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.55
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 2548046) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID2548046
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cc(Cl)cc4c3OCOC4)coc2c1
InChIInChI=1S/C20H17ClO5/c1-12-2-3-17-13(9-24-18(17)4-12)7-19(22)25-10-15-6-16(21)5-14-8-23-11-26-20(14)15/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBTIVTKHLVSNYFK-UHFFFAOYSA-N
XLogP4.55
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
CID 8918336
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7480699
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175499
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 2548046) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCc3cc(Cl)cc4c3OCOC4)coc2c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is BTIVTKHLVSNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-12-2-3-17-13(9-24-18(17)4-12)7-19(22)25-10-15-6-16(21)5-14-8-23-11-26-20(14)15/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 372.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 2548046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).