lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide

C54H47LiN2O11 — CID 161253092

IUPAClithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccc2occc2c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.NCc1cccc(-c2cc(COc3c(CC(=O)O)ccc4occc34)cc3ccoc23)c1.[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)15-21-6-7-25-23(9-11-32-25)27(21)34-17-19-13-22-8-10-33-28(22)24(14-19)20-5-3-4-18(12-20)16-29;27-14-16-2-1-3-18(10-16)22-12-17(11-20-6-8-31-26(20)22)15-32-25-19(13-24(28)29)4-5-23-21(25)7-9-30-23;;/h3-14H,2,15-17,29H2,1H3;1-12H,13-15,27H2,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyVBNNPWNQEJCDAW-UHFFFAOYSA-M
MW906.91 g/mol
LogP8.33
Rot. Bonds15

About lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide

lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide (PubChem CID 161253092) has the molecular formula C54H47LiN2O11 and a molecular weight of 906.91 g/mol. Its IUPAC name is lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
PubChem CID161253092
Molecular FormulaC54H47LiN2O11
Molecular Weight906.91 g/mol
Exact Mass906.33
IUPAC Namelithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccc2occc2c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.NCc1cccc(-c2cc(COc3c(CC(=O)O)ccc4occc34)cc3ccoc23)c1.[Li+].[OH-]
InChIInChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)15-21-6-7-25-23(9-11-32-25)27(21)34-17-19-13-22-8-10-33-28(22)24(14-19)20-5-3-4-18(12-20)16-29;27-14-16-2-1-3-18(10-16)22-12-17(11-20-6-8-31-26(20)22)15-32-25-19(13-24(28)29)4-5-23-21(25)7-9-30-23;;/h3-14H,2,15-17,29H2,1H3;1-12H,13-15,27H2,(H,28,29);;1H2/q;;+1;/p-1
InChIKeyVBNNPWNQEJCDAW-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-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
CID 139560672
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid
CID 139560835
[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
CID 156725019
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;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
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961

Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide?
The IUPAC name of lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide (CID 161253092) is lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide?
The canonical SMILES for lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide is CCOC(=O)Cc1ccc2occc2c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.NCc1cccc(-c2cc(COc3c(CC(=O)O)ccc4occc34)cc3ccoc23)c1.[Li+].[OH-].
What is the InChIKey of lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide?
The InChIKey is VBNNPWNQEJCDAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25NO5.C26H21NO5.Li.H2O/c1-2-31-26(30)15-21-6-7-25-23(9-11-32-25)27(21)34-17-19-13-22-8-10-33-28(22)24(14-19)20-5-3-4-18(12-20)16-29;27-14-16-2-1-3-18(10-16)22-12-17(11-20-6-8-31-26(20)22)15-32-25-19(13-24(28)29)4-5-23-21(25)7-9-30-23;;/h3-14H,2,15-17,29H2,1H3;1-12H,13-15,27H2,(H,28,29);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide?
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]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-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide is sourced from PubChem (CID 161253092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).