lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide

C50H45Cl2LiN2O9 — CID 159691109

IUPAClithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(Cl)oc2c1.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1.[Li+].[OH-]
InChIInChI=1S/C26H24ClNO4.C24H20ClNO4.Li.H2O/c1-2-30-26(29)13-20-7-3-4-9-23(20)31-16-18-11-21(19-8-5-6-17(10-19)15-28)22-14-25(27)32-24(22)12-18;25-23-12-20-19(17-6-3-4-15(8-17)13-26)9-16(10-22(20)30-23)14-29-21-7-2-1-5-18(21)11-24(27)28;;/h3-12,14H,2,13,15-16,28H2,1H3;1-10,12H,11,13-14,26H2,(H,27,28);;1H2/q;;+1;/p-1
InChIKeyMWKREWPDWFURMQ-UHFFFAOYSA-M
MW895.76 g/mol
LogP8.14
Rot. Bonds15

About lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide

lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 159691109) has the molecular formula C50H45Cl2LiN2O9 and a molecular weight of 895.76 g/mol. Its IUPAC name is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
PubChem CID159691109
Molecular FormulaC50H45Cl2LiN2O9
Molecular Weight895.76 g/mol
Exact Mass894.27
IUPAC Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(Cl)oc2c1.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1.[Li+].[OH-]
InChIInChI=1S/C26H24ClNO4.C24H20ClNO4.Li.H2O/c1-2-30-26(29)13-20-7-3-4-9-23(20)31-16-18-11-21(19-8-5-6-17(10-19)15-28)22-14-25(27)32-24(22)12-18;25-23-12-20-19(17-6-3-4-15(8-17)13-26)9-16(10-22(20)30-23)14-29-21-7-2-1-5-18(21)11-24(27)28;;/h3-12,14H,2,13,15-16,28H2,1H3;1-10,12H,11,13-14,26H2,(H,27,28);;1H2/q;;+1;/p-1
InChIKeyMWKREWPDWFURMQ-UHFFFAOYSA-M
XLogP8.14
TPSA190.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.76
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide with MolForge

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158883383
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 167617122
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
CID 153350205
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 146249506

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide?
The IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide (CID 159691109) is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide?
The canonical SMILES for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(Cl)oc2c1.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1.[Li+].[OH-].
What is the InChIKey of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide?
The InChIKey is MWKREWPDWFURMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24ClNO4.C24H20ClNO4.Li.H2O/c1-2-30-26(29)13-20-7-3-4-9-23(20)31-16-18-11-21(19-8-5-6-17(10-19)15-28)22-14-25(27)32-24(22)12-18;25-23-12-20-19(17-6-3-4-15(8-17)13-26)9-16(10-22(20)30-23)14-29-21-7-2-1-5-18(21)11-24(27)28;;/h3-12,14H,2,13,15-16,28H2,1H3;1-10,12H,11,13-14,26H2,(H,27,28);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide?
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 895.76 g/mol, XLogP of 8.14, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 159691109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).