[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate

C23H23Cl2NO3 — CID 86691973

IUPAC[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(Cl)cc2n1
InChIInChI=1S/C23H23Cl2NO3/c1-13-5-10-16-18(26-13)11-17(25)21(19(27)12-29-22(28)23(2,3)4)20(16)14-6-8-15(24)9-7-14/h5-11,19,27H,12H2,1-4H3/t19-/m1/s1
InChIKeyCZLBIJWMRFMZPU-LJQANCHMSA-N
MW432.35 g/mol
LogP6.14
Rot. Bonds4

About [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate

[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate (PubChem CID 86691973) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate
PubChem CID86691973
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(Cl)cc2n1
InChIInChI=1S/C23H23Cl2NO3/c1-13-5-10-16-18(26-13)11-17(25)21(19(27)12-29-22(28)23(2,3)4)20(16)14-6-8-15(24)9-7-14/h5-11,19,27H,12H2,1-4H3/t19-/m1/s1
InChIKeyCZLBIJWMRFMZPU-LJQANCHMSA-N
XLogP6.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate (CID 86691973) is [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate is Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(Cl)cc2n1.
What is the InChIKey of [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
The InChIKey is CZLBIJWMRFMZPU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-13-5-10-16-18(26-13)11-17(25)21(19(27)12-29-22(28)23(2,3)4)20(16)14-6-8-15(24)9-7-14/h5-11,19,27H,12H2,1-4H3/t19-/m1/s1.
What are the key properties of [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate?
[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate has a molecular weight of 432.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 86691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).