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

C21H19NO5 — CID 18073407

IUPAC2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
SMILESCOc1ccc(C)cc1-c1nc2cc3c(cc2c(C)c1CC(=O)O)OCO3
InChIInChI=1S/C21H19NO5/c1-11-4-5-17(25-3)15(6-11)21-14(8-20(23)24)12(2)13-7-18-19(27-10-26-18)9-16(13)22-21/h4-7,9H,8,10H2,1-3H3,(H,23,24)
InChIKeyBWTUUFHZZWXYAO-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.88
Rot. Bonds4

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

2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid (PubChem CID 18073407) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
PubChem CID18073407
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid
SMILESCOc1ccc(C)cc1-c1nc2cc3c(cc2c(C)c1CC(=O)O)OCO3
InChIInChI=1S/C21H19NO5/c1-11-4-5-17(25-3)15(6-11)21-14(8-20(23)24)12(2)13-7-18-19(27-10-26-18)9-16(13)22-21/h4-7,9H,8,10H2,1-3H3,(H,23,24)
InChIKeyBWTUUFHZZWXYAO-UHFFFAOYSA-N
XLogP3.88
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The IUPAC name of 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid (CID 18073407) is 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid is COc1ccc(C)cc1-c1nc2cc3c(cc2c(C)c1CC(=O)O)OCO3.
What is the InChIKey of 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
The InChIKey is BWTUUFHZZWXYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-11-4-5-17(25-3)15(6-11)21-14(8-20(23)24)12(2)13-7-18-19(27-10-26-18)9-16(13)22-21/h4-7,9H,8,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid?
2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid has a molecular weight of 365.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methoxy-5-methylphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetic acid is sourced from PubChem (CID 18073407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).