lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride

C100H100BBr3ClF3K2LiN3O22 — CID 157166455

IUPAClithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
SMILESBrCc1cc(Br)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occc2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1.Cl.NCc1cccc(B(O)O)c1F.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C27H26FNO4.C25H22FNO4.C20H19BrO4.C11H14O3.C9H6Br2O.C7H9BFNO2.CH2O3.ClH.2K.Li.H2O.H/c1-3-31-25(30)14-19-8-7-17(2)11-24(19)33-16-18-12-20-9-10-32-27(20)23(13-18)22-6-4-5-21(15-29)26(22)28;1-15-5-6-17(12-23(28)29)22(9-15)31-14-16-10-18-7-8-30-25(18)21(11-16)20-4-2-3-19(13-27)24(20)26;1-3-23-19(22)11-15-5-4-13(2)8-18(15)25-12-14-9-16-6-7-24-20(16)17(21)10-14;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;10-5-6-3-7-1-2-12-9(7)8(11)4-6;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;/h4-13H,3,14-16,29H2,1-2H3;2-11H,12-14,27H2,1H3,(H,28,29);4-10H,3,11-12H2,1-2H3;4-6,12H,3,7H2,1-2H3;1-4H,5H2;1-3,11-12H,4,10H2;1,3H;1H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2
InChIKeyFCAFVMOSCUKGCQ-UHFFFAOYSA-L
MW2124.01 g/mol
LogP10.76
Rot. Bonds28

About lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride

lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride (PubChem CID 157166455) has the molecular formula C100H100BBr3ClF3K2LiN3O22 and a molecular weight of 2124.01 g/mol. Its IUPAC name is lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
PubChem CID157166455
Molecular FormulaC100H100BBr3ClF3K2LiN3O22
Molecular Weight2124.01 g/mol
Exact Mass2119.35
IUPAC Namelithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
SMILESBrCc1cc(Br)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occc2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1.Cl.NCc1cccc(B(O)O)c1F.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C27H26FNO4.C25H22FNO4.C20H19BrO4.C11H14O3.C9H6Br2O.C7H9BFNO2.CH2O3.ClH.2K.Li.H2O.H/c1-3-31-25(30)14-19-8-7-17(2)11-24(19)33-16-18-12-20-9-10-32-27(20)23(13-18)22-6-4-5-21(15-29)26(22)28;1-15-5-6-17(12-23(28)29)22(9-15)31-14-16-10-18-7-8-30-25(18)21(11-16)20-4-2-3-19(13-27)24(20)26;1-3-23-19(22)11-15-5-4-13(2)8-18(15)25-12-14-9-16-6-7-24-20(16)17(21)10-14;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;10-5-6-3-7-1-2-12-9(7)8(11)4-6;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;/h4-13H,3,14-16,29H2,1-2H3;2-11H,12-14,27H2,1H3,(H,28,29);4-10H,3,11-12H2,1-2H3;4-6,12H,3,7H2,1-2H3;1-4H,5H2;1-3,11-12H,4,10H2;1,3H;1H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2
InChIKeyFCAFVMOSCUKGCQ-UHFFFAOYSA-L
XLogP10.76
TPSA414.56 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002124.01
LogP ≤ 510.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride with MolForge

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Related Compounds

CID 165080004
CID 165080004
CID 167619354
CID 167619354
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 160970252
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
CID 162196591
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
CID 167658234
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
CID 159441523
CID 159441523

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride?
The IUPAC name of lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride (CID 157166455) is lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride?
The canonical SMILES for lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride is BrCc1cc(Br)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occc2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1.Cl.NCc1cccc(B(O)O)c1F.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride?
The InChIKey is FCAFVMOSCUKGCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H26FNO4.C25H22FNO4.C20H19BrO4.C11H14O3.C9H6Br2O.C7H9BFNO2.CH2O3.ClH.2K.Li.H2O.H/c1-3-31-25(30)14-19-8-7-17(2)11-24(19)33-16-18-12-20-9-10-32-27(20)23(13-18)22-6-4-5-21(15-29)26(22)28;1-15-5-6-17(12-23(28)29)22(9-15)31-14-16-10-18-7-8-30-25(18)21(11-16)20-4-2-3-19(13-27)24(20)26;1-3-23-19(22)11-15-5-4-13(2)8-18(15)25-12-14-9-16-6-7-24-20(16)17(21)10-14;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;10-5-6-3-7-1-2-12-9(7)8(11)4-6;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;/h4-13H,3,14-16,29H2,1-2H3;2-11H,12-14,27H2,1H3,(H,28,29);4-10H,3,11-12H2,1-2H3;4-6,12H,3,7H2,1-2H3;1-4H,5H2;1-3,11-12H,4,10H2;1,3H;1H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2.
What are the key properties of lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride?
lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride has a molecular weight of 2124.01 g/mol, XLogP of 10.76, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride is sourced from PubChem (CID 157166455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).