1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone

C72H68N4O25 — CID 158537776

IUPAC1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone
SMILESCC(=O)c1c(C)cc(C)cc1O.CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CC(=O)c1c(O)cc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C20H19NO7.C18H14N2O8.C16H15NO4.C10H12O2.C8H8O4/c1-4-27-20(24)17(23)11-16(22)19-13(3)9-12(2)10-18(19)28-15-7-5-14(6-8-15)21(25)26;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;1-10-8-11(2)16(12(3)18)15(9-10)21-14-6-4-13(5-7-14)17(19)20;1-6-4-7(2)10(8(3)11)9(12)5-6;1-4(9)8-6(11)2-5(10)3-7(8)12/h5-10H,4,11H2,1-3H3;3-9,21-22H,2H2,1H3;4-9H,1-3H3;4-5,12H,1-3H3;2-3,10-12H,1H3
InChIKeyHODPUIAHQVRRGY-UHFFFAOYSA-N
MW1389.34 g/mol
LogP14.76
Rot. Bonds20

About 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone

1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone (PubChem CID 158537776) has the molecular formula C72H68N4O25 and a molecular weight of 1389.34 g/mol. Its IUPAC name is 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone
PubChem CID158537776
Molecular FormulaC72H68N4O25
Molecular Weight1389.34 g/mol
Exact Mass1388.42
IUPAC Name1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone
SMILESCC(=O)c1c(C)cc(C)cc1O.CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CC(=O)c1c(O)cc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C20H19NO7.C18H14N2O8.C16H15NO4.C10H12O2.C8H8O4/c1-4-27-20(24)17(23)11-16(22)19-13(3)9-12(2)10-18(19)28-15-7-5-14(6-8-15)21(25)26;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;1-10-8-11(2)16(12(3)18)15(9-10)21-14-6-4-13(5-7-14)17(19)20;1-6-4-7(2)10(8(3)11)9(12)5-6;1-4(9)8-6(11)2-5(10)3-7(8)12/h5-10H,4,11H2,1-3H3;3-9,21-22H,2H2,1H3;4-9H,1-3H3;4-5,12H,1-3H3;2-3,10-12H,1H3
InChIKeyHODPUIAHQVRRGY-UHFFFAOYSA-N
XLogP14.76
TPSA442.47 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.34
LogP ≤ 514.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone?
The IUPAC name of 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone (CID 158537776) is 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone?
The canonical SMILES for 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone is CC(=O)c1c(C)cc(C)cc1O.CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CC(=O)c1c(O)cc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1c(C)cc(C)cc1Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone?
The InChIKey is HODPUIAHQVRRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7.C18H14N2O8.C16H15NO4.C10H12O2.C8H8O4/c1-4-27-20(24)17(23)11-16(22)19-13(3)9-12(2)10-18(19)28-15-7-5-14(6-8-15)21(25)26;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;1-10-8-11(2)16(12(3)18)15(9-10)21-14-6-4-13(5-7-14)17(19)20;1-6-4-7(2)10(8(3)11)9(12)5-6;1-4(9)8-6(11)2-5(10)3-7(8)12/h5-10H,4,11H2,1-3H3;3-9,21-22H,2H2,1H3;4-9H,1-3H3;4-5,12H,1-3H3;2-3,10-12H,1H3.
What are the key properties of 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone?
1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone has a molecular weight of 1389.34 g/mol, XLogP of 14.76, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone is sourced from PubChem (CID 158537776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).