3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid

C19H15NO5 — CID 141141293

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid
SMILESCc1ccc2c(c1)c(=O)c(Cc1ccc3c(c1)OCO3)cn2C(=O)O
InChIInChI=1S/C19H15NO5/c1-11-2-4-15-14(6-11)18(21)13(9-20(15)19(22)23)7-12-3-5-16-17(8-12)25-10-24-16/h2-6,8-9H,7,10H2,1H3,(H,22,23)
InChIKeyCCUQRPAXRSLNON-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.16
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid

3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid (PubChem CID 141141293) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid
PubChem CID141141293
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid
SMILESCc1ccc2c(c1)c(=O)c(Cc1ccc3c(c1)OCO3)cn2C(=O)O
InChIInChI=1S/C19H15NO5/c1-11-2-4-15-14(6-11)18(21)13(9-20(15)19(22)23)7-12-3-5-16-17(8-12)25-10-24-16/h2-6,8-9H,7,10H2,1H3,(H,22,23)
InChIKeyCCUQRPAXRSLNON-UHFFFAOYSA-N
XLogP3.16
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Graveoline
CID 353825
Hjp-272
CID 24997097
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
CID 6325654
3-(3-Carboxybenzyl)-1-((6-ethylbenzo[d][1,3]dioxol-5-yl)methyl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 10076527
2-(1,3-Benzodioxol-5-yl)quinolin-4(1H)-one
CID 10901503
Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)-, methyl ester
CID 44147575
Dipotassium;3-[(3-carboxylatophenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylate
CID 10076526
Potassium 1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate
CID 44283647
Potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate
CID 23686951
3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 42630654
5-(3,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372232
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-dimethylaminophenyl)prop-2-en-1-one
CID 6211243

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid (CID 141141293) is 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid is Cc1ccc2c(c1)c(=O)c(Cc1ccc3c(c1)OCO3)cn2C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid?
The InChIKey is CCUQRPAXRSLNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-11-2-4-15-14(6-11)18(21)13(9-20(15)19(22)23)7-12-3-5-16-17(8-12)25-10-24-16/h2-6,8-9H,7,10H2,1H3,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid?
3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid is sourced from PubChem (CID 141141293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).