(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

C117H128Cl5N5O13 — CID 162266035

IUPAC(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
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)CO)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C28H34ClNO3.C24H26ClNO3.C23H24ClNO3.C23H26ClNO2.C19H18ClNO2/c1-17-15-22-21(14-9-18(2)30-22)25(19-10-12-20(29)13-11-19)24(17)23(33-28(6,7)8)16-32-26(31)27(3,4)5;1-14-12-19-18(11-6-15(2)26-19)22(16-7-9-17(25)10-8-16)21(14)20(27)13-29-23(28)24(3,4)5;1-13-12-18-17(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;1-14-12-19-18(11-6-15(2)25-19)22(16-7-9-17(24)10-8-16)21(14)20(13-26)27-23(3,4)5;1-11-9-16-15(8-3-12(2)21-16)19(18(11)17(23)10-22)13-4-6-14(20)7-5-13/h9-15,23H,16H2,1-8H3;6-12,20,27H,13H2,1-5H3;6-12,21H,1-5H3,(H,26,27);6-12,20,26H,13H2,1-5H3;3-9,17,22-23H,10H2,1-2H3/t23-;20-;21-;20-;17-/m11011/s1
InChIKeyZZXKRSGWXHNLSR-MQSZSORCSA-N
MW1989.60 g/mol
LogP29.74
Rot. Bonds20

About (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

(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 (PubChem CID 162266035) has the molecular formula C117H128Cl5N5O13 and a molecular weight of 1989.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162266035
Molecular FormulaC117H128Cl5N5O13
Molecular Weight1989.60 g/mol
Exact Mass1985.80
IUPAC Name(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
SMILESCc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)CO)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C28H34ClNO3.C24H26ClNO3.C23H24ClNO3.C23H26ClNO2.C19H18ClNO2/c1-17-15-22-21(14-9-18(2)30-22)25(19-10-12-20(29)13-11-19)24(17)23(33-28(6,7)8)16-32-26(31)27(3,4)5;1-14-12-19-18(11-6-15(2)26-19)22(16-7-9-17(25)10-8-16)21(14)20(27)13-29-23(28)24(3,4)5;1-13-12-18-17(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;1-14-12-19-18(11-6-15(2)25-19)22(16-7-9-17(24)10-8-16)21(14)20(13-26)27-23(3,4)5;1-11-9-16-15(8-3-12(2)21-16)19(18(11)17(23)10-22)13-4-6-14(20)7-5-13/h9-15,23H,16H2,1-8H3;6-12,20,27H,13H2,1-5H3;6-12,21H,1-5H3,(H,26,27);6-12,20,26H,13H2,1-5H3;3-9,17,22-23H,10H2,1-2H3/t23-;20-;21-;20-;17-/m11011/s1
InChIKeyZZXKRSGWXHNLSR-MQSZSORCSA-N
XLogP29.74
TPSA262.96 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001989.60
LogP ≤ 529.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

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Related Compounds

[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631480
[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158808432
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-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631576
[(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
[(2S)-2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 86691973
[(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 131735174
[(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631401
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 66631066
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631687

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)CO)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](O)COC(=O)C(C)(C)C)c(C)cc2n1.Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (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?
The InChIKey is ZZXKRSGWXHNLSR-MQSZSORCSA-N. The full InChI is InChI=1S/C28H34ClNO3.C24H26ClNO3.C23H24ClNO3.C23H26ClNO2.C19H18ClNO2/c1-17-15-22-21(14-9-18(2)30-22)25(19-10-12-20(29)13-11-19)24(17)23(33-28(6,7)8)16-32-26(31)27(3,4)5;1-14-12-19-18(11-6-15(2)26-19)22(16-7-9-17(25)10-8-16)21(14)20(27)13-29-23(28)24(3,4)5;1-13-12-18-17(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;1-14-12-19-18(11-6-15(2)25-19)22(16-7-9-17(24)10-8-16)21(14)20(13-26)27-23(3,4)5;1-11-9-16-15(8-3-12(2)21-16)19(18(11)17(23)10-22)13-4-6-14(20)7-5-13/h9-15,23H,16H2,1-8H3;6-12,20,27H,13H2,1-5H3;6-12,21H,1-5H3,(H,26,27);6-12,20,26H,13H2,1-5H3;3-9,17,22-23H,10H2,1-2H3/t23-;20-;21-;20-;17-/m11011/s1.
What are the key properties of (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?
(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 has a molecular weight of 1989.60 g/mol, XLogP of 29.74, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162266035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).