1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol

C100H121NO19 — CID 157375205

IUPAC1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol
SMILESCC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(CC(C)C)c(O)cc1O.CC(C)C(=O)c1ccc(O)cc1O.CC(C)Cc1ccc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(CC(C)C)c(C)cc2OCc2ccccc2)on1
InChIInChI=1S/C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C10H12O3.C10H14O2/c1-5-27-24(26)21-14-23(29-25-21)20-13-19(11-16(2)3)17(4)12-22(20)28-15-18-9-7-6-8-10-18;1-5-28-24(27)22(26)14-21(25)20-13-19(11-16(2)3)17(4)12-23(20)29-15-18-9-7-6-8-10-18;1-14(2)10-18-12-19(16(4)21)20(11-15(18)3)22-13-17-8-6-5-7-9-17;1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14;1-6(2)10(13)8-4-3-7(11)5-9(8)12;1-7(2)5-8-3-4-9(11)6-10(8)12/h6-10,12-14,16H,5,11,15H2,1-4H3;6-10,12-13,16H,5,11,14-15H2,1-4H3;5-9,11-12,14H,10,13H2,1-4H3;5-7,14-15H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4,6-7,11-12H,5H2,1-2H3
InChIKeyBKGAIJPZLSJENI-UHFFFAOYSA-N
MW1641.06 g/mol
LogP21.79
Rot. Bonds31

About 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol

1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol (PubChem CID 157375205) has the molecular formula C100H121NO19 and a molecular weight of 1641.06 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol.

Molecular Properties

Compound Name1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol
PubChem CID157375205
Molecular FormulaC100H121NO19
Molecular Weight1641.06 g/mol
Exact Mass1639.85
IUPAC Name1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol
SMILESCC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(CC(C)C)c(O)cc1O.CC(C)C(=O)c1ccc(O)cc1O.CC(C)Cc1ccc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(CC(C)C)c(C)cc2OCc2ccccc2)on1
InChIInChI=1S/C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C10H12O3.C10H14O2/c1-5-27-24(26)21-14-23(29-25-21)20-13-19(11-16(2)3)17(4)12-22(20)28-15-18-9-7-6-8-10-18;1-5-28-24(27)22(26)14-21(25)20-13-19(11-16(2)3)17(4)12-23(20)29-15-18-9-7-6-8-10-18;1-14(2)10-18-12-19(16(4)21)20(11-15(18)3)22-13-17-8-6-5-7-9-17;1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14;1-6(2)10(13)8-4-3-7(11)5-9(8)12;1-7(2)5-8-3-4-9(11)6-10(8)12/h6-10,12-14,16H,5,11,15H2,1-4H3;6-10,12-13,16H,5,11,14-15H2,1-4H3;5-9,11-12,14H,10,13H2,1-4H3;5-7,14-15H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4,6-7,11-12H,5H2,1-2H3
InChIKeyBKGAIJPZLSJENI-UHFFFAOYSA-N
XLogP21.79
TPSA313.05 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.06
LogP ≤ 521.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol with MolForge

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Related Compounds

N-ethyl-5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxamide
CID 70800264
ethyl 5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 24773533
CID 158865010
CID 158865010
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
CID 159151999
methyl 5-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791660
N-ethyl-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773353
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 66759309
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol?
The IUPAC name of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol (CID 157375205) is 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol.
What is the SMILES notation for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol?
The canonical SMILES for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol is CC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CC(=O)c1cc(CC(C)C)c(O)cc1O.CC(C)C(=O)c1ccc(O)cc1O.CC(C)Cc1ccc(O)cc1O.CCOC(=O)C(=O)CC(=O)c1cc(CC(C)C)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(CC(C)C)c(C)cc2OCc2ccccc2)on1.
What is the InChIKey of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol?
The InChIKey is BKGAIJPZLSJENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.C24H28O5.C20H24O2.C12H16O3.C10H12O3.C10H14O2/c1-5-27-24(26)21-14-23(29-25-21)20-13-19(11-16(2)3)17(4)12-22(20)28-15-18-9-7-6-8-10-18;1-5-28-24(27)22(26)14-21(25)20-13-19(11-16(2)3)17(4)12-23(20)29-15-18-9-7-6-8-10-18;1-14(2)10-18-12-19(16(4)21)20(11-15(18)3)22-13-17-8-6-5-7-9-17;1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14;1-6(2)10(13)8-4-3-7(11)5-9(8)12;1-7(2)5-8-3-4-9(11)6-10(8)12/h6-10,12-14,16H,5,11,15H2,1-4H3;6-10,12-13,16H,5,11,14-15H2,1-4H3;5-9,11-12,14H,10,13H2,1-4H3;5-7,14-15H,4H2,1-3H3;3-6,11-12H,1-2H3;3-4,6-7,11-12H,5H2,1-2H3.
What are the key properties of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol?
1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol has a molecular weight of 1641.06 g/mol, XLogP of 21.79, 31 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone;1-(2,4-dihydroxyphenyl)-2-methylpropan-1-one;ethyl 4-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-2,4-dioxobutanoate;ethyl 5-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxylate;1-[4-methyl-5-(2-methylpropyl)-2-phenylmethoxyphenyl]ethanone;4-(2-methylpropyl)benzene-1,3-diol is sourced from PubChem (CID 157375205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).