(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid

C21H20ClNO2 — CID 45281242

IUPAC(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
SMILESCCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXRPUJSGGRFQZPJ-INIZCTEOSA-N
MW353.85 g/mol
LogP5.83
Rot. Bonds5

About (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid

(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid (PubChem CID 45281242) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
PubChem CID45281242
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
SMILESCCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXRPUJSGGRFQZPJ-INIZCTEOSA-N
XLogP5.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid?
The IUPAC name of (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid (CID 45281242) is (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid?
The canonical SMILES for (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid is CCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid?
The InChIKey is XRPUJSGGRFQZPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid?
(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid has a molecular weight of 353.85 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid is sourced from PubChem (CID 45281242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).