lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide

C56H50F9I4LiO20 — CID 157432556

IUPAClithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide
SMILESCCOC(=O)/C=C/C(F)(F)F.CCOC(=O)C1=Cc2ccc(OC)c(I)c2OC1C(F)(F)F.COc1cc(O)c(C=O)cc1I.COc1ccc(C=O)c(O)c1.COc1ccc(C=O)c(O)c1I.COc1ccc2c(c1I)OC(C(F)(F)F)C(C(=O)O)=C2.[Li+].[OH-]
InChIInChI=1S/C14H12F3IO4.C12H8F3IO4.2C8H7IO3.C8H8O3.C6H7F3O2.Li.H2O/c1-3-21-13(19)8-6-7-4-5-9(20-2)10(18)11(7)22-12(8)14(15,16)17;1-19-7-3-2-5-4-6(11(17)18)10(12(13,14)15)20-9(5)8(7)16;1-12-8-3-7(11)5(4-10)2-6(8)9;1-12-6-3-2-5(4-10)8(11)7(6)9;1-11-7-3-2-6(5-9)8(10)4-7;1-2-11-5(10)3-4-6(7,8)9;;/h4-6,12H,3H2,1-2H3;2-4,10H,1H3,(H,17,18);2*2-4,11H,1H3;2-5,10H,1H3;3-4H,2H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;;4-3+;;
InChIKeyBQSFQKRPTJAJMP-CSHQTKDRSA-M
MW1728.53 g/mol
LogP10.01
Rot. Bonds13

About lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide

lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide (PubChem CID 157432556) has the molecular formula C56H50F9I4LiO20 and a molecular weight of 1728.53 g/mol. Its IUPAC name is lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide
PubChem CID157432556
Molecular FormulaC56H50F9I4LiO20
Molecular Weight1728.53 g/mol
Exact Mass1727.91
IUPAC Namelithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide
SMILESCCOC(=O)/C=C/C(F)(F)F.CCOC(=O)C1=Cc2ccc(OC)c(I)c2OC1C(F)(F)F.COc1cc(O)c(C=O)cc1I.COc1ccc(C=O)c(O)c1.COc1ccc(C=O)c(O)c1I.COc1ccc2c(c1I)OC(C(F)(F)F)C(C(=O)O)=C2.[Li+].[OH-]
InChIInChI=1S/C14H12F3IO4.C12H8F3IO4.2C8H7IO3.C8H8O3.C6H7F3O2.Li.H2O/c1-3-21-13(19)8-6-7-4-5-9(20-2)10(18)11(7)22-12(8)14(15,16)17;1-19-7-3-2-5-4-6(11(17)18)10(12(13,14)15)20-9(5)8(7)16;1-12-8-3-7(11)5(4-10)2-6(8)9;1-12-6-3-2-5(4-10)8(11)7(6)9;1-11-7-3-2-6(5-9)8(10)4-7;1-2-11-5(10)3-4-6(7,8)9;;/h4-6,12H,3H2,1-2H3;2-4,10H,1H3,(H,17,18);2*2-4,11H,1H3;2-5,10H,1H3;3-4H,2H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;;4-3+;;
InChIKeyBQSFQKRPTJAJMP-CSHQTKDRSA-M
XLogP10.01
TPSA296.41 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.53
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

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2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-5,7-dihydroxychromen-4-one
CID 44417625
2-[4-[2-[2-[2-[2-[2-[2-[2-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-5,7-dihydroxychromen-4-one
CID 44417622
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-5,7-dihydroxychromen-4-one
CID 44417623
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CID 162922496
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-5,7-dihydroxychromen-4-one
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1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide (CID 157432556) is lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide is CCOC(=O)/C=C/C(F)(F)F.CCOC(=O)C1=Cc2ccc(OC)c(I)c2OC1C(F)(F)F.COc1cc(O)c(C=O)cc1I.COc1ccc(C=O)c(O)c1.COc1ccc(C=O)c(O)c1I.COc1ccc2c(c1I)OC(C(F)(F)F)C(C(=O)O)=C2.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide?
The InChIKey is BQSFQKRPTJAJMP-CSHQTKDRSA-M. The full InChI is InChI=1S/C14H12F3IO4.C12H8F3IO4.2C8H7IO3.C8H8O3.C6H7F3O2.Li.H2O/c1-3-21-13(19)8-6-7-4-5-9(20-2)10(18)11(7)22-12(8)14(15,16)17;1-19-7-3-2-5-4-6(11(17)18)10(12(13,14)15)20-9(5)8(7)16;1-12-8-3-7(11)5(4-10)2-6(8)9;1-12-6-3-2-5(4-10)8(11)7(6)9;1-11-7-3-2-6(5-9)8(10)4-7;1-2-11-5(10)3-4-6(7,8)9;;/h4-6,12H,3H2,1-2H3;2-4,10H,1H3,(H,17,18);2*2-4,11H,1H3;2-5,10H,1H3;3-4H,2H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;;4-3+;;.
What are the key properties of lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide?
lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide has a molecular weight of 1728.53 g/mol, XLogP of 10.01, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethyl (E)-4,4,4-trifluorobut-2-enoate;2-hydroxy-3-iodo-4-methoxybenzaldehyde;2-hydroxy-5-iodo-4-methoxybenzaldehyde;2-hydroxy-4-methoxybenzaldehyde;8-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydroxide is sourced from PubChem (CID 157432556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).