3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid

C17H20ClNO4 — CID 82240505

IUPAC3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
SMILESCOc1ccc(Cl)c2c(=O)c(CCC(=O)O)c(C)n(C(C)C)c12
InChIInChI=1S/C17H20ClNO4/c1-9(2)19-10(3)11(5-8-14(20)21)17(22)15-12(18)6-7-13(23-4)16(15)19/h6-7,9H,5,8H2,1-4H3,(H,20,21)
InChIKeyFTEITRZTYHONGF-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.57
Rot. Bonds5

About 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid

3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid (PubChem CID 82240505) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
PubChem CID82240505
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
SMILESCOc1ccc(Cl)c2c(=O)c(CCC(=O)O)c(C)n(C(C)C)c12
InChIInChI=1S/C17H20ClNO4/c1-9(2)19-10(3)11(5-8-14(20)21)17(22)15-12(18)6-7-13(23-4)16(15)19/h6-7,9H,5,8H2,1-4H3,(H,20,21)
InChIKeyFTEITRZTYHONGF-UHFFFAOYSA-N
XLogP3.57
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
CID 82252626
3-(5-chloro-8-methoxy-4-oxoquinolin-1-yl)propanoic acid
CID 54772922
3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid
CID 82240388
4-(7-chloro-4-methoxy-1,2-dimethylindol-3-yl)butan-2-one
CID 98035172
2-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)acetic acid
CID 82251467
4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid
CID 84642947
4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
CID 117460217
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552
3-(1-ethyl-5,8-difluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82251464
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
3-(7-methoxy-1,4-dimethylindol-2-yl)propanoic acid
CID 84741857

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid (CID 82240505) is 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid is COc1ccc(Cl)c2c(=O)c(CCC(=O)O)c(C)n(C(C)C)c12.
What is the InChIKey of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The InChIKey is FTEITRZTYHONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-9(2)19-10(3)11(5-8-14(20)21)17(22)15-12(18)6-7-13(23-4)16(15)19/h6-7,9H,5,8H2,1-4H3,(H,20,21).
What are the key properties of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid has a molecular weight of 337.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid is sourced from PubChem (CID 82240505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).