methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

C16H14O5 — CID 625404

IUPACmethyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccc(OC)cc1)OCO2
InChIInChI=1S/C16H14O5/c1-18-11-5-3-10(4-6-11)12-7-14-15(21-9-20-14)8-13(12)16(17)19-2/h3-8H,9H2,1-2H3
InChIKeyYACCAKNECSHUGS-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.88
Rot. Bonds3

About methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate

methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 625404) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
PubChem CID625404
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccc(OC)cc1)OCO2
InChIInChI=1S/C16H14O5/c1-18-11-5-3-10(4-6-11)12-7-14-15(21-9-20-14)8-13(12)16(17)19-2/h3-8H,9H2,1-2H3
InChIKeyYACCAKNECSHUGS-UHFFFAOYSA-N
XLogP2.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
CID 18629122
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329
1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 643011
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
6-(6-methoxynaphthalen-2-yl)-1,3-benzodioxol-5-amine
CID 22716426
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate (CID 625404) is methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1-c1ccc(OC)cc1)OCO2.
What is the InChIKey of methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is YACCAKNECSHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-18-11-5-3-10(4-6-11)12-7-14-15(21-9-20-14)8-13(12)16(17)19-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate?
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 625404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).