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

C86H94Cl3LiN2O10 — CID 159880147

IUPAClithium;(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
SMILESC.C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccccn3)ccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2cc(-c3ccccn3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Li+].[OH-]
InChIInChI=1S/C30H30ClNO3.C28H26ClNO3.C26H29ClO3.2CH4.Li.H2O/c1-6-34-29(33)28(35-30(3,4)5)26-19(2)17-22-18-21(25-9-7-8-16-32-25)12-15-24(22)27(26)20-10-13-23(31)14-11-20;1-17-15-20-16-19(23-7-5-6-14-30-23)10-13-22(20)25(18-8-11-21(29)12-9-18)24(17)26(27(31)32)33-28(2,3)4;1-7-29-25(28)24(30-26(4,5)6)22-17(3)15-19-14-16(2)8-13-21(19)23(22)18-9-11-20(27)12-10-18;;;;/h7-18,28H,6H2,1-5H3;5-16,26H,1-4H3,(H,31,32);8-15,24H,7H2,1-6H3;2*1H4;;1H2/q;;;;;+1;/p-1/t28-;26-;24-;;;;/m000..../s1
InChIKeyNTKOQXMWILXVBS-DEJVXQHCSA-M
MW1429.00 g/mol
LogP20.72
Rot. Bonds16

About 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

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 (PubChem CID 159880147) has the molecular formula C86H94Cl3LiN2O10 and a molecular weight of 1429.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;(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
PubChem CID159880147
Molecular FormulaC86H94Cl3LiN2O10
Molecular Weight1429.00 g/mol
Exact Mass1426.61
IUPAC Namelithium;(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
SMILESC.C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccccn3)ccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2cc(-c3ccccn3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Li+].[OH-]
InChIInChI=1S/C30H30ClNO3.C28H26ClNO3.C26H29ClO3.2CH4.Li.H2O/c1-6-34-29(33)28(35-30(3,4)5)26-19(2)17-22-18-21(25-9-7-8-16-32-25)12-15-24(22)27(26)20-10-13-23(31)14-11-20;1-17-15-20-16-19(23-7-5-6-14-30-23)10-13-22(20)25(18-8-11-21(29)12-9-18)24(17)26(27(31)32)33-28(2,3)4;1-7-29-25(28)24(30-26(4,5)6)22-17(3)15-19-14-16(2)8-13-21(19)23(22)18-9-11-20(27)12-10-18;;;;/h7-18,28H,6H2,1-5H3;5-16,26H,1-4H3,(H,31,32);8-15,24H,7H2,1-6H3;2*1H4;;1H2/q;;;;;+1;/p-1/t28-;26-;24-;;;;/m000..../s1
InChIKeyNTKOQXMWILXVBS-DEJVXQHCSA-M
XLogP20.72
TPSA173.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms102
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.00
LogP ≤ 520.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccccn3)ccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2cc(-c3ccccn3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is NTKOQXMWILXVBS-DEJVXQHCSA-M. The full InChI is InChI=1S/C30H30ClNO3.C28H26ClNO3.C26H29ClO3.2CH4.Li.H2O/c1-6-34-29(33)28(35-30(3,4)5)26-19(2)17-22-18-21(25-9-7-8-16-32-25)12-15-24(22)27(26)20-10-13-23(31)14-11-20;1-17-15-20-16-19(23-7-5-6-14-30-23)10-13-22(20)25(18-8-11-21(29)12-9-18)24(17)26(27(31)32)33-28(2,3)4;1-7-29-25(28)24(30-26(4,5)6)22-17(3)15-19-14-16(2)8-13-21(19)23(22)18-9-11-20(27)12-10-18;;;;/h7-18,28H,6H2,1-5H3;5-16,26H,1-4H3,(H,31,32);8-15,24H,7H2,1-6H3;2*1H4;;1H2/q;;;;;+1;/p-1/t28-;26-;24-;;;;/m000..../s1.
What are the key properties of 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?
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 has a molecular weight of 1429.00 g/mol, XLogP of 20.72, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159880147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).