lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate

C31H25Cl2LiN2O10 — CID 158701950

IUPAClithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OC)cc3Cl)oc2c1.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)c(Cl)c1.O.[Li+].[OH-]
InChIInChI=1S/C16H12ClNO4.C15H10ClNO4.Li.2H2O/c1-20-10-4-5-11(12(17)8-10)15-18-13-6-3-9(16(19)21-2)7-14(13)22-15;1-20-9-3-4-10(11(16)7-9)14-17-12-5-2-8(15(18)19)6-13(12)21-14;;;/h3-8H,1-2H3;2-7H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1
InChIKeyMPIPISHIYOINRL-UHFFFAOYSA-M
MW663.39 g/mol
LogP3.80
Rot. Bonds6

About lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate

lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate (PubChem CID 158701950) has the molecular formula C31H25Cl2LiN2O10 and a molecular weight of 663.39 g/mol. Its IUPAC name is lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate
PubChem CID158701950
Molecular FormulaC31H25Cl2LiN2O10
Molecular Weight663.39 g/mol
Exact Mass662.10
IUPAC Namelithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OC)cc3Cl)oc2c1.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)c(Cl)c1.O.[Li+].[OH-]
InChIInChI=1S/C16H12ClNO4.C15H10ClNO4.Li.2H2O/c1-20-10-4-5-11(12(17)8-10)15-18-13-6-3-9(16(19)21-2)7-14(13)22-15;1-20-9-3-4-10(11(16)7-9)14-17-12-5-2-8(15(18)19)6-13(12)21-14;;;/h3-8H,1-2H3;2-7H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1
InChIKeyMPIPISHIYOINRL-UHFFFAOYSA-M
XLogP3.80
TPSA195.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

2-(4-bromo-2-chlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357412
2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81340585
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447

Frequently Asked Questions

What is the IUPAC name of lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate (CID 158701950) is lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate is COC(=O)c1ccc2nc(-c3ccc(OC)cc3Cl)oc2c1.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)c(Cl)c1.O.[Li+].[OH-].
What is the InChIKey of lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate?
The InChIKey is MPIPISHIYOINRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClNO4.C15H10ClNO4.Li.2H2O/c1-20-10-4-5-11(12(17)8-10)15-18-13-6-3-9(16(19)21-2)7-14(13)22-15;1-20-9-3-4-10(11(16)7-9)14-17-12-5-2-8(15(18)19)6-13(12)21-14;;;/h3-8H,1-2H3;2-7H,1H3,(H,18,19);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate?
lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate has a molecular weight of 663.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 158701950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).