2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid

C27H27NO9 — CID 160694284

IUPAC2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid
SMILESCC1CCC(CC(=O)O)(CC(=O)O)C1.O=C(O)c1cc(O)ccc1-c1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H11NO5.C10H16O4/c19-9-5-6-11(12(7-9)16(20)21)15-8-13(17(22)23)10-3-1-2-4-14(10)18-15;1-7-2-3-10(4-7,5-8(11)12)6-9(13)14/h1-8,19H,(H,20,21)(H,22,23);7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyRPUMLGRSWCECOR-UHFFFAOYSA-N
MW509.51 g/mol
LogP4.75
Rot. Bonds7

About 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid

2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid (PubChem CID 160694284) has the molecular formula C27H27NO9 and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid
PubChem CID160694284
Molecular FormulaC27H27NO9
Molecular Weight509.51 g/mol
Exact Mass509.17
IUPAC Name2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid
SMILESCC1CCC(CC(=O)O)(CC(=O)O)C1.O=C(O)c1cc(O)ccc1-c1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H11NO5.C10H16O4/c19-9-5-6-11(12(7-9)16(20)21)15-8-13(17(22)23)10-3-1-2-4-14(10)18-15;1-7-2-3-10(4-7,5-8(11)12)6-9(13)14/h1-8,19H,(H,20,21)(H,22,23);7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyRPUMLGRSWCECOR-UHFFFAOYSA-N
XLogP4.75
TPSA182.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid);copper
CID 59873950
2-(2-aminophenyl)quinoline-4-carboxylic acid
CID 131879149
[1-[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950320
2-(2,4-diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23938963
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
N,N-dicyclohexyl-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4176250
N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 4606140
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-naphthalen-1-ylquinoline-4-carbonyl chloride
CID 91689267

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid?
The IUPAC name of 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid (CID 160694284) is 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid.
What is the SMILES notation for 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid?
The canonical SMILES for 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid is CC1CCC(CC(=O)O)(CC(=O)O)C1.O=C(O)c1cc(O)ccc1-c1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid?
The InChIKey is RPUMLGRSWCECOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5.C10H16O4/c19-9-5-6-11(12(7-9)16(20)21)15-8-13(17(22)23)10-3-1-2-4-14(10)18-15;1-7-2-3-10(4-7,5-8(11)12)6-9(13)14/h1-8,19H,(H,20,21)(H,22,23);7H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid?
2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid has a molecular weight of 509.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid;2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid is sourced from PubChem (CID 160694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).