2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid

C21H19NO5 — CID 18073417

IUPAC2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
SMILESCCOc1ccc(-c2nc3cc4c(cc3c(C)c2CC(=O)O)OCO4)cc1
InChIInChI=1S/C21H19NO5/c1-3-25-14-6-4-13(5-7-14)21-16(9-20(23)24)12(2)15-8-18-19(27-11-26-18)10-17(15)22-21/h4-8,10H,3,9,11H2,1-2H3,(H,23,24)
InChIKeyVVFUAGXGFAYFEL-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.96
Rot. Bonds5

About 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid

2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid (PubChem CID 18073417) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
PubChem CID18073417
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
SMILESCCOc1ccc(-c2nc3cc4c(cc3c(C)c2CC(=O)O)OCO4)cc1
InChIInChI=1S/C21H19NO5/c1-3-25-14-6-4-13(5-7-14)21-16(9-20(23)24)12(2)15-8-18-19(27-11-26-18)10-17(15)22-21/h4-8,10H,3,9,11H2,1-2H3,(H,23,24)
InChIKeyVVFUAGXGFAYFEL-UHFFFAOYSA-N
XLogP3.96
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The IUPAC name of 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid (CID 18073417) is 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid is CCOc1ccc(-c2nc3cc4c(cc3c(C)c2CC(=O)O)OCO4)cc1.
What is the InChIKey of 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The InChIKey is VVFUAGXGFAYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-25-14-6-4-13(5-7-14)21-16(9-20(23)24)12(2)15-8-18-19(27-11-26-18)10-17(15)22-21/h4-8,10H,3,9,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid has a molecular weight of 365.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid is sourced from PubChem (CID 18073417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).