5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C19H18ClNO7 — CID 165489809

IUPAC5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(Cl)c(C(=O)O)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C19H18ClNO7/c1-19(2,3)28-15(22)9-21-8-11(7-13(16(21)23)18(26)27)10-4-5-14(20)12(6-10)17(24)25/h4-8H,9H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyWDHIKAAIJPHKPT-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.91
Rot. Bonds5

About 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 165489809) has the molecular formula C19H18ClNO7 and a molecular weight of 407.81 g/mol. Its IUPAC name is 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
PubChem CID165489809
Molecular FormulaC19H18ClNO7
Molecular Weight407.81 g/mol
Exact Mass407.08
IUPAC Name5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(Cl)c(C(=O)O)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C19H18ClNO7/c1-19(2,3)28-15(22)9-21-8-11(7-13(16(21)23)18(26)27)10-4-5-14(20)12(6-10)17(24)25/h4-8H,9H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyWDHIKAAIJPHKPT-UHFFFAOYSA-N
XLogP2.91
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

5-(4-methoxycarbonylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489418
5-[3-(hydroxymethyl)phenyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477378
5-(2-chloro-6-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477458
5-(2,6-dimethoxyphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489373
5-(2-ethylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489417
5-(2,5-difluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489383
5-(5-fluoro-2-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477456
5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489416
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 70326272
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
5-(3-carboxy-5-methoxyphenyl)-2-chlorobenzoic acid
CID 53228184
2-chloro-5-(4-hydroxy-3-methylphenyl)benzoic acid
CID 53219128

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 165489809) is 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is CC(C)(C)OC(=O)Cn1cc(-c2ccc(Cl)c(C(=O)O)c2)cc(C(=O)O)c1=O.
What is the InChIKey of 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is WDHIKAAIJPHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO7/c1-19(2,3)28-15(22)9-21-8-11(7-13(16(21)23)18(26)27)10-4-5-14(20)12(6-10)17(24)25/h4-8H,9H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?
5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 407.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-4-chlorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 165489809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).