1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate

C112H131N3O20 — CID 162160451

IUPAC1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCC(=O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(C(C)(C)C)c(O)cc1O.CC(=O)c1ccc(O)cc1O.CCNC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1.CCOC(=O)C(=O)C=C(O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1
InChIInChI=1S/C24H28N2O3.C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C8H8O3/c1-6-25-23(27)20-14-22(29-26-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-27-23(26)20-14-22(29-25-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-28-23(27)21(26)14-20(25)18-13-19(24(3,4)5)16(2)12-22(18)29-15-17-10-8-7-9-11-17;1-14-11-19(22-13-16-9-7-6-8-10-16)17(15(2)21)12-18(14)20(3,4)5;1-7(13)8-5-9(12(2,3)4)11(15)6-10(8)14;1-5(9)7-3-2-6(10)4-8(7)11/h7-14H,6,15H2,1-5H3,(H,25,27);7-14H,6,15H2,1-5H3;7-14,25H,6,15H2,1-5H3;6-12H,13H2,1-5H3;5-6,14-15H,1-4H3;2-4,10-11H,1H3
InChIKeyGMGQDAIIICOCOK-UHFFFAOYSA-N
MW1839.28 g/mol
LogP24.85
Rot. Bonds25

About 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate

1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 162160451) has the molecular formula C112H131N3O20 and a molecular weight of 1839.28 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate
PubChem CID162160451
Molecular FormulaC112H131N3O20
Molecular Weight1839.28 g/mol
Exact Mass1837.93
IUPAC Name1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCC(=O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(C(C)(C)C)c(O)cc1O.CC(=O)c1ccc(O)cc1O.CCNC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1.CCOC(=O)C(=O)C=C(O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1
InChIInChI=1S/C24H28N2O3.C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C8H8O3/c1-6-25-23(27)20-14-22(29-26-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-27-23(26)20-14-22(29-25-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-28-23(27)21(26)14-20(25)18-13-19(24(3,4)5)16(2)12-22(18)29-15-17-10-8-7-9-11-17;1-14-11-19(22-13-16-9-7-6-8-10-16)17(15(2)21)12-18(14)20(3,4)5;1-7(13)8-5-9(12(2,3)4)11(15)6-10(8)14;1-5(9)7-3-2-6(10)4-8(7)11/h7-14H,6,15H2,1-5H3,(H,25,27);7-14H,6,15H2,1-5H3;7-14,25H,6,15H2,1-5H3;6-12H,13H2,1-5H3;5-6,14-15H,1-4H3;2-4,10-11H,1H3
InChIKeyGMGQDAIIICOCOK-UHFFFAOYSA-N
XLogP24.85
TPSA340.11 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.28
LogP ≤ 524.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate (CID 162160451) is 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate is CC(=O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(C(C)(C)C)c(O)cc1O.CC(=O)c1ccc(O)cc1O.CCNC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1.CCOC(=O)C(=O)C=C(O)c1cc(C(C)(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(C(C)(C)C)c(C)cc2OCc2ccccc2)on1.
What is the InChIKey of 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is GMGQDAIIICOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C8H8O3/c1-6-25-23(27)20-14-22(29-26-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-27-23(26)20-14-22(29-25-20)18-13-19(24(3,4)5)16(2)12-21(18)28-15-17-10-8-7-9-11-17;1-6-28-23(27)21(26)14-20(25)18-13-19(24(3,4)5)16(2)12-22(18)29-15-17-10-8-7-9-11-17;1-14-11-19(22-13-16-9-7-6-8-10-16)17(15(2)21)12-18(14)20(3,4)5;1-7(13)8-5-9(12(2,3)4)11(15)6-10(8)14;1-5(9)7-3-2-6(10)4-8(7)11/h7-14H,6,15H2,1-5H3,(H,25,27);7-14H,6,15H2,1-5H3;7-14,25H,6,15H2,1-5H3;6-12H,13H2,1-5H3;5-6,14-15H,1-4H3;2-4,10-11H,1H3.
What are the key properties of 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate?
1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 1839.28 g/mol, XLogP of 24.85, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,4-dihydroxyphenyl)ethanone;1-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)ethanone;5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;1-(2,4-dihydroxyphenyl)ethanone;ethyl 4-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate;ethyl 5-(5-tert-butyl-4-methyl-2-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 162160451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).