methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate

C18H13NO4 — CID 898935

IUPACmethyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c1-21-18(20)13-9-15(19-14-5-3-2-4-12(13)14)11-6-7-16-17(8-11)23-10-22-16/h2-9H,10H2,1H3
InChIKeyRTRVTKGGQPRLBL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.42
Rot. Bonds2

About methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate (PubChem CID 898935) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
PubChem CID898935
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c1-21-18(20)13-9-15(19-14-5-3-2-4-12(13)14)11-6-7-16-17(8-11)23-10-22-16/h2-9H,10H2,1H3
InChIKeyRTRVTKGGQPRLBL-UHFFFAOYSA-N
XLogP3.42
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
Graveolinine
CID 11044132
Dubamine
CID 360322
6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-hexanoic acid
CID 9865985
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
2-[2-(1,3-Benzodioxol-5-Yl)Ethyl]Quinoline
CID 10084876
2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
CID 6247103
2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-(4-ethoxyphenyl)quinoline
CID 3241312
4-(6,7-Dimethoxy-quinolin-3-yl)-benzoic acid
CID 10244811

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate (CID 898935) is methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate is COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate?
The InChIKey is RTRVTKGGQPRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-21-18(20)13-9-15(19-14-5-3-2-4-12(13)14)11-6-7-16-17(8-11)23-10-22-16/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate is sourced from PubChem (CID 898935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).