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

C54H47LiN2O11 — CID 159887744

IUPAClithium;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
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc3c(CN)coc23)c2occc2c1.NCc1coc2c(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cccc12.[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)14-19-6-3-4-9-25(19)33-16-18-12-20-10-11-32-27(20)24(13-18)23-8-5-7-22-21(15-29)17-34-28(22)23;27-13-19-15-32-26-20(19)5-3-6-21(26)22-11-16(10-18-8-9-30-25(18)22)14-31-23-7-2-1-4-17(23)12-24(28)29;;/h3-13,17H,2,14-16,29H2,1H3;1-11,15H,12-14,27H2,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyNUISSDPQBJJWOD-UHFFFAOYSA-M
MW906.91 g/mol
LogP8.33
Rot. Bonds15

About 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

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 (PubChem CID 159887744) has the molecular formula C54H47LiN2O11 and a molecular weight of 906.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID159887744
Molecular FormulaC54H47LiN2O11
Molecular Weight906.91 g/mol
Exact Mass906.33
IUPAC Namelithium;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
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc3c(CN)coc23)c2occc2c1.NCc1coc2c(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cccc12.[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)14-19-6-3-4-9-25(19)33-16-18-12-20-10-11-32-27(20)24(13-18)23-8-5-7-22-21(15-29)17-34-28(22)23;27-13-19-15-32-26-20(19)5-3-6-21(26)22-11-16(10-18-8-9-30-25(18)22)14-31-23-7-2-1-4-17(23)12-24(28)29;;/h3-13,17H,2,14-16,29H2,1H3;1-11,15H,12-14,27H2,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyNUISSDPQBJJWOD-UHFFFAOYSA-M
XLogP8.33
TPSA216.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.91
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium
CID 175479984
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc3c(CN)coc23)c2occc2c1.NCc1coc2c(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cccc12.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is NUISSDPQBJJWOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)14-19-6-3-4-9-25(19)33-16-18-12-20-10-11-32-27(20)24(13-18)23-8-5-7-22-21(15-29)17-34-28(22)23;27-13-19-15-32-26-20(19)5-3-6-21(26)22-11-16(10-18-8-9-30-25(18)22)14-31-23-7-2-1-4-17(23)12-24(28)29;;/h3-13,17H,2,14-16,29H2,1H3;1-11,15H,12-14,27H2,(H,28,29);;1H2/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 906.91 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159887744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).