potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide

C93H118BrClKN4NaO21 — CID 161097209

IUPACpotassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide
SMILESC=CC(=O)Cl.C=CC(=O)OCCN(CCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCN(CCO)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCNCCO.CCN(CC)CC.COC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.C[O-].O=C(c1ccccc1)c1ccc(O)cc1.[K+].[Na+].[OH-]
InChIInChI=1S/C24H27NO5.C21H25NO4.C16H14O4.C13H10O2.C6H15NO.C6H15N.C3H5BrO2.C3H3ClO.CH3O.K.Na.H2O/c1-3-5-15-25(16-17-29-23(27)4-2)22(26)18-30-21-13-11-20(12-14-21)24(28)19-9-7-6-8-10-19;1-2-3-13-22(14-15-23)20(24)16-26-19-11-9-18(10-12-19)21(25)17-7-5-4-6-8-17;1-19-15(17)11-20-14-9-7-13(8-10-14)16(18)12-5-3-2-4-6-12;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-2-3-4-7-5-6-8;1-4-7(5-2)6-3;1-6-3(5)2-4;1-2-3(4)5;1-2;;;/h4,6-14H,2-3,5,15-18H2,1H3;4-12,23H,2-3,13-16H2,1H3;2-10H,11H2,1H3;1-9,14H;7-8H,2-6H2,1H3;4-6H2,1-3H3;2H2,1H3;2H,1H2;1H3;;;1H2/q;;;;;;;;-1;2*+1;/p-1
InChIKeyUHYJBHAJVFFPLQ-UHFFFAOYSA-M
MW1805.42 g/mol
LogP7.68
Rot. Bonds39

About potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide

potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide (PubChem CID 161097209) has the molecular formula C93H118BrClKN4NaO21 and a molecular weight of 1805.42 g/mol. Its IUPAC name is potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide.

Molecular Properties

Compound Namepotassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide
PubChem CID161097209
Molecular FormulaC93H118BrClKN4NaO21
Molecular Weight1805.42 g/mol
Exact Mass1802.67
IUPAC Namepotassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide
SMILESC=CC(=O)Cl.C=CC(=O)OCCN(CCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCN(CCO)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCNCCO.CCN(CC)CC.COC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.C[O-].O=C(c1ccccc1)c1ccc(O)cc1.[K+].[Na+].[OH-]
InChIInChI=1S/C24H27NO5.C21H25NO4.C16H14O4.C13H10O2.C6H15NO.C6H15N.C3H5BrO2.C3H3ClO.CH3O.K.Na.H2O/c1-3-5-15-25(16-17-29-23(27)4-2)22(26)18-30-21-13-11-20(12-14-21)24(28)19-9-7-6-8-10-19;1-2-3-13-22(14-15-23)20(24)16-26-19-11-9-18(10-12-19)21(25)17-7-5-4-6-8-17;1-19-15(17)11-20-14-9-7-13(8-10-14)16(18)12-5-3-2-4-6-12;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-2-3-4-7-5-6-8;1-4-7(5-2)6-3;1-6-3(5)2-4;1-2-3(4)5;1-2;;;/h4,6-14H,2-3,5,15-18H2,1H3;4-12,23H,2-3,13-16H2,1H3;2-10H,11H2,1H3;1-9,14H;7-8H,2-6H2,1H3;4-6H2,1-3H3;2H2,1H3;2H,1H2;1H3;;;1H2/q;;;;;;;;-1;2*+1;/p-1
InChIKeyUHYJBHAJVFFPLQ-UHFFFAOYSA-M
XLogP7.68
TPSA361.58 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.42
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide with MolForge

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Related Compounds

2-(4-benzoylphenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 58434171
[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate
CID 123653929
2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 159684787
N,N-dibutyl-2-phenoxyacetamide
CID 4074500
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
CID 123853582
2-[4-(4-chlorobenzoyl)phenoxy]-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78883338
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 58385532
(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 158285696
methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol
CID 165077498
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
2-(4-ethoxyphenoxy)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902367

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide?
The IUPAC name of potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide (CID 161097209) is potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide.
What is the SMILES notation for potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide?
The canonical SMILES for potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide is C=CC(=O)Cl.C=CC(=O)OCCN(CCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCN(CCO)C(=O)COc1ccc(C(=O)c2ccccc2)cc1.CCCCNCCO.CCN(CC)CC.COC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)cc1.C[O-].O=C(c1ccccc1)c1ccc(O)cc1.[K+].[Na+].[OH-].
What is the InChIKey of potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide?
The InChIKey is UHYJBHAJVFFPLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27NO5.C21H25NO4.C16H14O4.C13H10O2.C6H15NO.C6H15N.C3H5BrO2.C3H3ClO.CH3O.K.Na.H2O/c1-3-5-15-25(16-17-29-23(27)4-2)22(26)18-30-21-13-11-20(12-14-21)24(28)19-9-7-6-8-10-19;1-2-3-13-22(14-15-23)20(24)16-26-19-11-9-18(10-12-19)21(25)17-7-5-4-6-8-17;1-19-15(17)11-20-14-9-7-13(8-10-14)16(18)12-5-3-2-4-6-12;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;1-2-3-4-7-5-6-8;1-4-7(5-2)6-3;1-6-3(5)2-4;1-2-3(4)5;1-2;;;/h4,6-14H,2-3,5,15-18H2,1H3;4-12,23H,2-3,13-16H2,1H3;2-10H,11H2,1H3;1-9,14H;7-8H,2-6H2,1H3;4-6H2,1-3H3;2H2,1H3;2H,1H2;1H3;;;1H2/q;;;;;;;;-1;2*+1;/p-1.
What are the key properties of potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide?
potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide has a molecular weight of 1805.42 g/mol, XLogP of 7.68, 39 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-[[2-(4-benzoylphenoxy)acetyl]-butylamino]ethyl prop-2-enoate;2-(4-benzoylphenoxy)-N-butyl-N-(2-hydroxyethyl)acetamide;2-(butylamino)ethanol;N,N-diethylethanamine;(4-hydroxyphenyl)-phenylmethanone;methanolate;methyl 2-(4-benzoylphenoxy)acetate;methyl 2-bromoacetate;prop-2-enoyl chloride;hydroxide is sourced from PubChem (CID 161097209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).