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

C25H26ClNO5 — CID 56644639

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOC(=O)c1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C25H26ClNO5/c1-6-31-24(30)18-12-11-17-19(27-18)13-14(2)20(22(23(28)29)32-25(3,4)5)21(17)15-7-9-16(26)10-8-15/h7-13,22H,6H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyQESBAENCZSOBBR-QFIPXVFZSA-N
MW455.94 g/mol
LogP5.98
Rot. Bonds6

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

(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644639) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644639
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOC(=O)c1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C25H26ClNO5/c1-6-31-24(30)18-12-11-17-19(27-18)13-14(2)20(22(23(28)29)32-25(3,4)5)21(17)15-7-9-16(26)10-8-15/h7-13,22H,6H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyQESBAENCZSOBBR-QFIPXVFZSA-N
XLogP5.98
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
2-[5-(4-chlorophenyl)-2-formyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87083554
2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123663695
ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123828277
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]ethane-1,2-diol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(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]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 162266035
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631480
sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide
CID 159937492
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 66631066
lithium;(2S)-2-[1-(4-chlorophenyl)-3-methyl-6-pyridin-2-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[1-(4-chlorophenyl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-methyl-6-pyridin-2-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;hydroxide
CID 159880147
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631760
[2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644639) is (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOC(=O)c1ccc2c(-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-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QESBAENCZSOBBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-6-31-24(30)18-12-11-17-19(27-18)13-14(2)20(22(23(28)29)32-25(3,4)5)21(17)15-7-9-16(26)10-8-15/h7-13,22H,6H2,1-5H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.94 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).