[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

C28H32O4 — CID 101200141

IUPAC[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)C(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C28H32O4/c1-18(2)22-16-11-17-23(19(3)4)27(22)32-28(31)24(25(29)20-12-7-5-8-13-20)26(30)21-14-9-6-10-15-21/h5-19,24-26,29-30H,1-4H3
InChIKeyWSKVUIUFQSIJFA-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.92
Rot. Bonds8

About [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (PubChem CID 101200141) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
PubChem CID101200141
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)C(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C28H32O4/c1-18(2)22-16-11-17-23(19(3)4)27(22)32-28(31)24(25(29)20-12-7-5-8-13-20)26(30)21-14-9-6-10-15-21/h5-19,24-26,29-30H,1-4H3
InChIKeyWSKVUIUFQSIJFA-UHFFFAOYSA-N
XLogP5.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate 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

phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
(2-butan-2-yl-6-propan-2-ylphenyl) N-[(1R)-1-phenylethyl]carbamate
CID 59509797
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane
CID 167549248

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (CID 101200141) is [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is CC(C)c1cccc(C(C)C)c1OC(=O)C(C(O)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The InChIKey is WSKVUIUFQSIJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-18(2)22-16-11-17-23(19(3)4)27(22)32-28(31)24(25(29)20-12-7-5-8-13-20)26(30)21-14-9-6-10-15-21/h5-19,24-26,29-30H,1-4H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate has a molecular weight of 432.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is sourced from PubChem (CID 101200141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).