4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid

C19H15ClN2O5 — CID 139931059

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid
SMILESCOc1ccc(CNc2cc(C(=O)O)nc3cccc(C(=O)O)c23)cc1Cl
InChIInChI=1S/C19H15ClN2O5/c1-27-16-6-5-10(7-12(16)20)9-21-14-8-15(19(25)26)22-13-4-2-3-11(17(13)14)18(23)24/h2-8H,9H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAOFJLNQOWXOCKQ-UHFFFAOYSA-N
MW386.79 g/mol
LogP3.91
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid

4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid (PubChem CID 139931059) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid
PubChem CID139931059
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid
SMILESCOc1ccc(CNc2cc(C(=O)O)nc3cccc(C(=O)O)c23)cc1Cl
InChIInChI=1S/C19H15ClN2O5/c1-27-16-6-5-10(7-12(16)20)9-21-14-8-15(19(25)26)22-13-4-2-3-11(17(13)14)18(23)24/h2-8H,9H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAOFJLNQOWXOCKQ-UHFFFAOYSA-N
XLogP3.91
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid (CID 139931059) is 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid is COc1ccc(CNc2cc(C(=O)O)nc3cccc(C(=O)O)c23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid?
The InChIKey is AOFJLNQOWXOCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-27-16-6-5-10(7-12(16)20)9-21-14-8-15(19(25)26)22-13-4-2-3-11(17(13)14)18(23)24/h2-8H,9H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid has a molecular weight of 386.79 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-2,5-dicarboxylic acid is sourced from PubChem (CID 139931059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).