lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate

C80H88Cl4LiN7O20 — CID 158246855

IUPAClithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate
SMILESC.C.C.C.C.C.COC(=O)c1ccc(-c2noc(-c3cc4c(C)c(Cl)cc(C)c4o3)n2)cc1.Cc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12.Cc1c(Cl)cc(C)c2oc(C(=O)O)cc12.Cc1ccc(C)c2oc(C(=O)O)cc12.O.O=C1CCC(=O)N1Cl.[H]/N=C(\N)c1ccc(C(=O)OC)cc1.[Li+].[OH-]
InChIInChI=1S/C20H15ClN2O4.C19H13ClN2O4.C11H9ClO3.C11H10O3.C9H10N2O2.C4H4ClNO2.6CH4.Li.2H2O/c1-10-8-15(21)11(2)14-9-16(26-17(10)14)19-22-18(23-27-19)12-4-6-13(7-5-12)20(24)25-3;1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24;1-5-3-8(12)6(2)7-4-9(11(13)14)15-10(5)7;1-6-3-4-7(2)10-8(6)5-9(14-10)11(12)13;1-13-9(12)7-4-2-6(3-5-7)8(10)11;5-6-3(7)1-2-4(6)8;;;;;;;;;/h4-9H,1-3H3;3-8H,1-2H3,(H,23,24);3-4H,1-2H3,(H,13,14);3-5H,1-2H3,(H,12,13);2-5H,1H3,(H3,10,11);1-2H2;6*1H4;;2*1H2/q;;;;;;;;;;;;+1;;/p-1
InChIKeyGYAGSHUDCBBEID-UHFFFAOYSA-M
MW1616.37 g/mol
LogP17.34
Rot. Bonds10

About lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate

lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate (PubChem CID 158246855) has the molecular formula C80H88Cl4LiN7O20 and a molecular weight of 1616.37 g/mol. Its IUPAC name is lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate
PubChem CID158246855
Molecular FormulaC80H88Cl4LiN7O20
Molecular Weight1616.37 g/mol
Exact Mass1613.50
IUPAC Namelithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate
SMILESC.C.C.C.C.C.COC(=O)c1ccc(-c2noc(-c3cc4c(C)c(Cl)cc(C)c4o3)n2)cc1.Cc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12.Cc1c(Cl)cc(C)c2oc(C(=O)O)cc12.Cc1ccc(C)c2oc(C(=O)O)cc12.O.O=C1CCC(=O)N1Cl.[H]/N=C(\N)c1ccc(C(=O)OC)cc1.[Li+].[OH-]
InChIInChI=1S/C20H15ClN2O4.C19H13ClN2O4.C11H9ClO3.C11H10O3.C9H10N2O2.C4H4ClNO2.6CH4.Li.2H2O/c1-10-8-15(21)11(2)14-9-16(26-17(10)14)19-22-18(23-27-19)12-4-6-13(7-5-12)20(24)25-3;1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24;1-5-3-8(12)6(2)7-4-9(11(13)14)15-10(5)7;1-6-3-4-7(2)10-8(6)5-9(14-10)11(12)13;1-13-9(12)7-4-2-6(3-5-7)8(10)11;5-6-3(7)1-2-4(6)8;;;;;;;;;/h4-9H,1-3H3;3-8H,1-2H3,(H,23,24);3-4H,1-2H3,(H,13,14);3-5H,1-2H3,(H,12,13);2-5H,1H3,(H3,10,11);1-2H2;6*1H4;;2*1H2/q;;;;;;;;;;;;+1;;/p-1
InChIKeyGYAGSHUDCBBEID-UHFFFAOYSA-M
XLogP17.34
TPSA443.65 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.37
LogP ≤ 517.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate with MolForge

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Related Compounds

methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 121414266
lithium;acetonitrile;tert-butyl 2-bromoacetate;tert-butyl 4,7-dimethyl-1-benzofuran-2-carboxylate;4,7-dimethyl-1-benzofuran-2-carboxylic acid;2,5-dimethylphenol;2-hydroxy-3,6-dimethylbenzaldehyde;methyl 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate;hydroxide
CID 172957416
4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
CID 172971359
[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417099
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417046
4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
CID 121414287
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
CID 172951304
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
CID 139417058
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
CID 163880214
4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 66127157
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852

Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate?
The IUPAC name of lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate (CID 158246855) is lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate.
What is the SMILES notation for lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate?
The canonical SMILES for lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate is C.C.C.C.C.C.COC(=O)c1ccc(-c2noc(-c3cc4c(C)c(Cl)cc(C)c4o3)n2)cc1.Cc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12.Cc1c(Cl)cc(C)c2oc(C(=O)O)cc12.Cc1ccc(C)c2oc(C(=O)O)cc12.O.O=C1CCC(=O)N1Cl.[H]/N=C(\N)c1ccc(C(=O)OC)cc1.[Li+].[OH-].
What is the InChIKey of lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate?
The InChIKey is GYAGSHUDCBBEID-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15ClN2O4.C19H13ClN2O4.C11H9ClO3.C11H10O3.C9H10N2O2.C4H4ClNO2.6CH4.Li.2H2O/c1-10-8-15(21)11(2)14-9-16(26-17(10)14)19-22-18(23-27-19)12-4-6-13(7-5-12)20(24)25-3;1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24;1-5-3-8(12)6(2)7-4-9(11(13)14)15-10(5)7;1-6-3-4-7(2)10-8(6)5-9(14-10)11(12)13;1-13-9(12)7-4-2-6(3-5-7)8(10)11;5-6-3(7)1-2-4(6)8;;;;;;;;;/h4-9H,1-3H3;3-8H,1-2H3,(H,23,24);3-4H,1-2H3,(H,13,14);3-5H,1-2H3,(H,12,13);2-5H,1H3,(H3,10,11);1-2H2;6*1H4;;2*1H2/q;;;;;;;;;;;;+1;;/p-1.
What are the key properties of lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate?
lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate has a molecular weight of 1616.37 g/mol, XLogP of 17.34, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-chloro-4,7-dimethyl-1-benzofuran-2-carboxylic acid;4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;1-chloropyrrolidine-2,5-dione;4,7-dimethyl-1-benzofuran-2-carboxylic acid;methane;methyl 4-carbamimidoylbenzoate;methyl 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydroxide;hydrate is sourced from PubChem (CID 158246855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).