(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H24ClNO3 — CID 56644219

IUPAC(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C23H24ClNO3/c1-13-12-18-17(11-6-14(2)25-18)20(15-7-9-16(24)10-8-15)19(13)21(22(26)27)28-23(3,4)5/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyZGESPAFNOZDIPJ-NRFANRHFSA-N
MW397.90 g/mol
LogP6.11
Rot. Bonds4

About (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644219) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644219
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C23H24ClNO3/c1-13-12-18-17(11-6-14(2)25-18)20(15-7-9-16(24)10-8-15)19(13)21(22(26)27)28-23(3,4)5/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyZGESPAFNOZDIPJ-NRFANRHFSA-N
XLogP6.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644219) is (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZGESPAFNOZDIPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-13-12-18-17(11-6-14(2)25-18)20(15-7-9-16(24)10-8-15)19(13)21(22(26)27)28-23(3,4)5/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 397.90 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).