1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

C36H44O6 — CID 68723546

IUPAC1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C16H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3
InChIKeyDWMVLYAYMVLZSD-UHFFFAOYSA-N
MW572.74 g/mol
LogP8.21
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (PubChem CID 68723546) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
PubChem CID68723546
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C16H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3
InChIKeyDWMVLYAYMVLZSD-UHFFFAOYSA-N
XLogP8.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 66873710
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 174961343
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265224
octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70446844
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 70148227
(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
CID 81479032
(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
CID 107265580
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
CID 104783924
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate
CID 142739719
(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173265840

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (CID 68723546) is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is DWMVLYAYMVLZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C16H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 572.74 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 68723546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).