2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid

C18H13NO4 — CID 91665266

IUPAC2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(21)9-12-7-15(19-14-4-2-1-3-13(12)14)11-5-6-16-17(8-11)23-10-22-16/h1-8H,9-10H2,(H,20,21)
InChIKeyBIODWLMMRCMKHH-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.26
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid

2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid (PubChem CID 91665266) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
PubChem CID91665266
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(21)9-12-7-15(19-14-4-2-1-3-13(12)14)11-5-6-16-17(8-11)23-10-22-16/h1-8H,9-10H2,(H,20,21)
InChIKeyBIODWLMMRCMKHH-UHFFFAOYSA-N
XLogP3.26
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
2-(1,3-benzodioxol-5-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 4306900
2-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1028519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid (CID 91665266) is 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid is O=C(O)Cc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid?
The InChIKey is BIODWLMMRCMKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(21)9-12-7-15(19-14-4-2-1-3-13(12)14)11-5-6-16-17(8-11)23-10-22-16/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid has a molecular weight of 307.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid is sourced from PubChem (CID 91665266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).