lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide

C76H81BrK2LiN3O22 — CID 159601181

About lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide

lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide (PubChem CID 159601181) has the molecular formula C76H81BrK2LiN3O22 and a molecular weight of 1553.52 g/mol. Its IUPAC name is lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide.

Molecular Properties

• Compound Name: lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide
• PubChem CID: 159601181
• Molecular Formula: C76H81BrK2LiN3O22
• Molecular Weight: 1553.52 g/mol
• Exact Mass: 1551.39
• IUPAC Name: lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide
• SMILES: C.C.C.C.COC(=O)C(Br)c1ccc(CO)cc1.COC(=O)C(Oc1ccc(OC)cc1-c1nc2ccccc2o1)c1ccc(OC)cc1.COc1ccc(C(Oc2ccc(OC)cc2-c2nc3ccccc3o2)C(=O)O)cc1.COc1ccc(O)c(-c2nc3ccccc3o2)c1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C24H21NO6.C23H19NO6.C14H11NO3.C10H11BrO3.CH2O3.4CH4.2K.Li.H2O.H/c1-27-16-10-8-15(9-11-16)22(24(26)29-3)30-20-13-12-17(28-2)14-18(20)23-25-19-6-4-5-7-21(19)31-23;1-27-15-9-7-14(8-10-15)21(23(25)26)29-19-12-11-16(28-2)13-17(19)22-24-18-5-3-4-6-20(18)30-22;1-17-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)18-14;1-14-10(13)9(11)8-4-2-7(6-12)3-5-8;2-1-4-3;;;;;;;;;/h4-14,22H,1-3H3;3-13,21H,1-2H3,(H,25,26);2-8,16H,1H3;2-5,9,12H,6H2,1H3;1,3H;4*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2
• InChIKey: BCYJNNFXAFFADP-UHFFFAOYSA-L
• XLogP: 6.45
• TPSA: 352.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.52
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide?

The IUPAC name of lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide (CID 159601181) is lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide.

What is the SMILES notation for lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide?

The canonical SMILES for lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide is C.C.C.C.COC(=O)C(Br)c1ccc(CO)cc1.COC(=O)C(Oc1ccc(OC)cc1-c1nc2ccccc2o1)c1ccc(OC)cc1.COc1ccc(C(Oc2ccc(OC)cc2-c2nc3ccccc3o2)C(=O)O)cc1.COc1ccc(O)c(-c2nc3ccccc3o2)c1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide?

The InChIKey is BCYJNNFXAFFADP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21NO6.C23H19NO6.C14H11NO3.C10H11BrO3.CH2O3.4CH4.2K.Li.H2O.H/c1-27-16-10-8-15(9-11-16)22(24(26)29-3)30-20-13-12-17(28-2)14-18(20)23-25-19-6-4-5-7-21(19)31-23;1-27-15-9-7-14(8-10-15)21(23(25)26)29-19-12-11-16(28-2)13-17(19)22-24-18-5-3-4-6-20(18)30-22;1-17-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)18-14;1-14-10(13)9(11)8-4-2-7(6-12)3-5-8;2-1-4-3;;;;;;;;;/h4-14,22H,1-3H3;3-13,21H,1-2H3,(H,25,26);2-8,16H,1H3;2-5,9,12H,6H2,1H3;1,3H;4*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2.

What are the key properties of lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide?

lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide has a molecular weight of 1553.52 g/mol, XLogP of 6.45, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide is sourced from PubChem (CID 159601181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).