lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide

C100H90Cl12LiN7O21 — CID 172963828

IUPAClithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide
SMILESC.CCOC(=O)CC(=O)c1ccccc1.COC(=O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.COC(=O)Cc1ccc(/C(Cl)=N/O)c(Cl)c1.NCCOc1ccc(Cl)cc1Cl.O=C(CC(=O)c1ccccc1)NCCOc1ccc(Cl)cc1Cl.O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.[Li+].[OH-]
InChIInChI=1S/C27H21Cl3N2O5.C26H19Cl3N2O5.C17H15Cl2NO3.C11H12O3.C10H9Cl2NO3.C8H9Cl2NO.CH4.Li.H2O/c1-35-23(33)14-16-7-9-19(20(29)13-16)25-24(26(37-32-25)17-5-3-2-4-6-17)27(34)31-11-12-36-22-10-8-18(28)15-21(22)30;27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33;18-13-6-7-16(14(19)10-13)23-9-8-20-17(22)11-15(21)12-4-2-1-3-5-12;1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;1-16-9(14)5-6-2-3-7(8(11)4-6)10(12)13-15;9-6-1-2-8(7(10)5-6)12-4-3-11;;;/h2-10,13,15H,11-12,14H2,1H3,(H,31,34);1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33);1-7,10H,8-9,11H2,(H,20,22);3-7H,2,8H2,1H3;2-4,15H,5H2,1H3;1-2,5H,3-4,11H2;1H4;;1H2/q;;;;;;;+1;/p-1/b;;;;13-10-;;;;
InChIKeyWRVZZARMXBRWPV-GROWJYGMSA-M
MW2158.22 g/mol
LogP20.71
Rot. Bonds35

About lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide

lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide (PubChem CID 172963828) has the molecular formula C100H90Cl12LiN7O21 and a molecular weight of 2158.22 g/mol. Its IUPAC name is lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide
PubChem CID172963828
Molecular FormulaC100H90Cl12LiN7O21
Molecular Weight2158.22 g/mol
Exact Mass2151.26
IUPAC Namelithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide
SMILESC.CCOC(=O)CC(=O)c1ccccc1.COC(=O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.COC(=O)Cc1ccc(/C(Cl)=N/O)c(Cl)c1.NCCOc1ccc(Cl)cc1Cl.O=C(CC(=O)c1ccccc1)NCCOc1ccc(Cl)cc1Cl.O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.[Li+].[OH-]
InChIInChI=1S/C27H21Cl3N2O5.C26H19Cl3N2O5.C17H15Cl2NO3.C11H12O3.C10H9Cl2NO3.C8H9Cl2NO.CH4.Li.H2O/c1-35-23(33)14-16-7-9-19(20(29)13-16)25-24(26(37-32-25)17-5-3-2-4-6-17)27(34)31-11-12-36-22-10-8-18(28)15-21(22)30;27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33;18-13-6-7-16(14(19)10-13)23-9-8-20-17(22)11-15(21)12-4-2-1-3-5-12;1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;1-16-9(14)5-6-2-3-7(8(11)4-6)10(12)13-15;9-6-1-2-8(7(10)5-6)12-4-3-11;;;/h2-10,13,15H,11-12,14H2,1H3,(H,31,34);1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33);1-7,10H,8-9,11H2,(H,20,22);3-7H,2,8H2,1H3;2-4,15H,5H2,1H3;1-2,5H,3-4,11H2;1H4;;1H2/q;;;;;;;+1;/p-1/b;;;;13-10-;;;;
InChIKeyWRVZZARMXBRWPV-GROWJYGMSA-M
XLogP20.71
TPSA415.23 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.22
LogP ≤ 520.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide with MolForge

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Related Compounds

2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11656818
lithium;2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;(diiodo-λ3-iodanyl)-[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;hydroxylamine;4-hydroxy-3-methylbenzaldehyde;methane;methyl 2-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-methylphenoxy]acetate;methyl 2-(4-formyl-2-methylphenoxy)acetate;methyl 2-[4-[(E)-hydroxyiminomethyl]-2-methylphenoxy]acetate;hydroxide
CID 172982353
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11678675
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 59520412
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11706911
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propan-2-yl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263397
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 87435898
2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 87435751
N-(2-aminoethyl)-2-(3-chloro-4-ethoxyphenyl)acetamide
CID 95464919
3-(2-chlorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 24818298
2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 143141053

Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide?
The IUPAC name of lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide (CID 172963828) is lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide?
The canonical SMILES for lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide is C.CCOC(=O)CC(=O)c1ccccc1.COC(=O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.COC(=O)Cc1ccc(/C(Cl)=N/O)c(Cl)c1.NCCOc1ccc(Cl)cc1Cl.O=C(CC(=O)c1ccccc1)NCCOc1ccc(Cl)cc1Cl.O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.[Li+].[OH-].
What is the InChIKey of lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide?
The InChIKey is WRVZZARMXBRWPV-GROWJYGMSA-M. The full InChI is InChI=1S/C27H21Cl3N2O5.C26H19Cl3N2O5.C17H15Cl2NO3.C11H12O3.C10H9Cl2NO3.C8H9Cl2NO.CH4.Li.H2O/c1-35-23(33)14-16-7-9-19(20(29)13-16)25-24(26(37-32-25)17-5-3-2-4-6-17)27(34)31-11-12-36-22-10-8-18(28)15-21(22)30;27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33;18-13-6-7-16(14(19)10-13)23-9-8-20-17(22)11-15(21)12-4-2-1-3-5-12;1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;1-16-9(14)5-6-2-3-7(8(11)4-6)10(12)13-15;9-6-1-2-8(7(10)5-6)12-4-3-11;;;/h2-10,13,15H,11-12,14H2,1H3,(H,31,34);1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33);1-7,10H,8-9,11H2,(H,20,22);3-7H,2,8H2,1H3;2-4,15H,5H2,1H3;1-2,5H,3-4,11H2;1H4;;1H2/q;;;;;;;+1;/p-1/b;;;;13-10-;;;;.
What are the key properties of lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide?
lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide has a molecular weight of 2158.22 g/mol, XLogP of 20.71, 35 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide is sourced from PubChem (CID 172963828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).