tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid

C79H69F3N12O34 — CID 158280507

IUPACtert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.CN(CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1)C(=O)OC(C)(C)C.CNCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.O=C(O)C(F)(F)F.O=C(O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C24H26N4O9.C19H18N4O7.C18H14N2O8.C16H10N2O8.C2HF3O2/c1-24(2,3)36-23(32)27(4)10-9-25-22(31)17-13-20(37-26-17)21-18(30)11-15(29)12-19(21)35-16-7-5-14(6-8-16)28(33)34;1-20-6-7-21-19(26)14-10-17(30-22-14)18-15(25)8-12(24)9-16(18)29-13-4-2-11(3-5-13)23(27)28;1-2-26-18(23)13-9-16(28-19-13)17-14(22)7-11(21)8-15(17)27-12-5-3-10(4-6-12)20(24)25;19-9-5-12(20)15(14-7-11(16(21)22)17-26-14)13(6-9)25-10-3-1-8(2-4-10)18(23)24;3-2(4,5)1(6)7/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,25,31);2-5,8-10,20,24-25H,6-7H2,1H3,(H,21,26);3-9,21-22H,2H2,1H3;1-7,19-20H,(H,21,22);(H,6,7)
InChIKeyAOYILZNEEBLYIF-UHFFFAOYSA-N
MW1787.46 g/mol
LogP13.87
Rot. Bonds27

About tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158280507) has the molecular formula C79H69F3N12O34 and a molecular weight of 1787.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID158280507
Molecular FormulaC79H69F3N12O34
Molecular Weight1787.46 g/mol
Exact Mass1786.40
IUPAC Nametert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.CN(CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1)C(=O)OC(C)(C)C.CNCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.O=C(O)C(F)(F)F.O=C(O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C24H26N4O9.C19H18N4O7.C18H14N2O8.C16H10N2O8.C2HF3O2/c1-24(2,3)36-23(32)27(4)10-9-25-22(31)17-13-20(37-26-17)21-18(30)11-15(29)12-19(21)35-16-7-5-14(6-8-16)28(33)34;1-20-6-7-21-19(26)14-10-17(30-22-14)18-15(25)8-12(24)9-16(18)29-13-4-2-11(3-5-13)23(27)28;1-2-26-18(23)13-9-16(28-19-13)17-14(22)7-11(21)8-15(17)27-12-5-3-10(4-6-12)20(24)25;19-9-5-12(20)15(14-7-11(16(21)22)17-26-14)13(6-9)25-10-3-1-8(2-4-10)18(23)24;3-2(4,5)1(6)7/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,25,31);2-5,8-10,20,24-25H,6-7H2,1H3,(H,21,26);3-9,21-22H,2H2,1H3;1-7,19-20H,(H,21,22);(H,6,7)
InChIKeyAOYILZNEEBLYIF-UHFFFAOYSA-N
XLogP13.87
TPSA676.11 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.46
LogP ≤ 513.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid 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

5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 136349796
[3-Hydroxy-4-[3-[2-(methylamino)ethylcarbamoyl]-1,2-oxazol-5-yl]-5-(4-nitrophenoxy)phenyl] 2,2,2-trifluoroacetate
CID 136349797
deuterio(fluoro)methane;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide;ethanamine;methane;4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid;4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
CID 161713305
5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(piperidin-4-ylmethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 136259472
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-formyl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide;5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[3-[(E)-methoxyiminomethyl]-1,2-oxazol-5-yl]-1,2-oxazole-3-carboxamide
CID 89251318
2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-methylcarbamate
CID 136013715
tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate
CID 136349742
2-[[5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl-methylcarbamic acid
CID 136349771
[4-[3-[[1-(4-aminobutyl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-hydroxy-5-(4-nitrophenoxy)phenyl] N-tert-butyl-N-[3-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]propyl]carbamate
CID 136594519
[2-[3-[[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]carbamoyl]-1,2-oxazol-5-yl]-3-[4-(dimethylamino)phenoxy]-5-hydroxyphenyl] N-tert-butyl-N-[4-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butyl]carbamate
CID 136610131
N-[1-(4-aminobutyl)piperidin-4-yl]-5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxamide;tert-butyl-[3-[4-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]propyl]carbamic acid
CID 136933584
2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl N-tert-butyl-N-methylcarbamate
CID 137129735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 158280507) is tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.CN(CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1)C(=O)OC(C)(C)C.CNCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.O=C(O)C(F)(F)F.O=C(O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is AOYILZNEEBLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O9.C19H18N4O7.C18H14N2O8.C16H10N2O8.C2HF3O2/c1-24(2,3)36-23(32)27(4)10-9-25-22(31)17-13-20(37-26-17)21-18(30)11-15(29)12-19(21)35-16-7-5-14(6-8-16)28(33)34;1-20-6-7-21-19(26)14-10-17(30-22-14)18-15(25)8-12(24)9-16(18)29-13-4-2-11(3-5-13)23(27)28;1-2-26-18(23)13-9-16(28-19-13)17-14(22)7-11(21)8-15(17)27-12-5-3-10(4-6-12)20(24)25;19-9-5-12(20)15(14-7-11(16(21)22)17-26-14)13(6-9)25-10-3-1-8(2-4-10)18(23)24;3-2(4,5)1(6)7/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,25,31);2-5,8-10,20,24-25H,6-7H2,1H3,(H,21,26);3-9,21-22H,2H2,1H3;1-7,19-20H,(H,21,22);(H,6,7).
What are the key properties of tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1787.46 g/mol, XLogP of 13.87, 27 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carbonyl]amino]ethyl]-N-methylcarbamate;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158280507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).