1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C19H18O6 — CID 7741619

IUPAC1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)Oc3ccc4c(c3)OCO4)c2O1
InChIInChI=1S/C19H18O6/c1-19(2)9-12-4-3-5-15(18(12)25-19)21-10-17(20)24-13-6-7-14-16(8-13)23-11-22-14/h3-8H,9-11H2,1-2H3
InChIKeyYKPHNJDCJBPCED-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.11
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 7741619) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID7741619
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)Oc3ccc4c(c3)OCO4)c2O1
InChIInChI=1S/C19H18O6/c1-19(2)9-12-4-3-5-15(18(12)25-19)21-10-17(20)24-13-6-7-14-16(8-13)23-11-22-14/h3-8H,9-11H2,1-2H3
InChIKeyYKPHNJDCJBPCED-UHFFFAOYSA-N
XLogP3.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate with MolForge

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
CID 23620785
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 30822680
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855738
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
CID 77005442
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855724
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328598
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 7741619) is 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC1(C)Cc2cccc(OCC(=O)Oc3ccc4c(c3)OCO4)c2O1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is YKPHNJDCJBPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-19(2)9-12-4-3-5-15(18(12)25-19)21-10-17(20)24-13-6-7-14-16(8-13)23-11-22-14/h3-8H,9-11H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 342.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 7741619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).