1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C19H13Cl2NO5 — CID 5276995

IUPAC1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H13Cl2NO5/c20-14-3-1-2-11(17(14)21)6-10-4-5-15-12(7-10)18(25)13(19(26)27)8-22(15)9-16(23)24/h1-5,7-8H,6,9H2,(H,23,24)(H,26,27)
InChIKeyCGRYPFQLSPYBQD-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.68
Rot. Bonds5

About 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276995) has the molecular formula C19H13Cl2NO5 and a molecular weight of 406.22 g/mol. Its IUPAC name is 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5276995
Molecular FormulaC19H13Cl2NO5
Molecular Weight406.22 g/mol
Exact Mass405.02
IUPAC Name1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H13Cl2NO5/c20-14-3-1-2-11(17(14)21)6-10-4-5-15-12(7-10)18(25)13(19(26)27)8-22(15)9-16(23)24/h1-5,7-8H,6,9H2,(H,23,24)(H,26,27)
InChIKeyCGRYPFQLSPYBQD-UHFFFAOYSA-N
XLogP3.68
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5276995) is 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CGRYPFQLSPYBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO5/c20-14-3-1-2-11(17(14)21)6-10-4-5-15-12(7-10)18(25)13(19(26)27)8-22(15)9-16(23)24/h1-5,7-8H,6,9H2,(H,23,24)(H,26,27).
What are the key properties of 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 406.22 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).