4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol

C21H28O3 — CID 87421100

IUPAC4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)c1cc(C(C)C)cc(C(C)(C)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C21H28O3/c1-12(2)14-9-15(13(3)4)11-16(10-14)21(5,6)17-7-8-18(22)20(24)19(17)23/h7-13,22-24H,1-6H3
InChIKeyFSQSFWYYGYSSJY-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.38
Rot. Bonds4

About 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol

4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol (PubChem CID 87421100) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol
PubChem CID87421100
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol
SMILESCC(C)c1cc(C(C)C)cc(C(C)(C)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C21H28O3/c1-12(2)14-9-15(13(3)4)11-16(10-14)21(5,6)17-7-8-18(22)20(24)19(17)23/h7-13,22-24H,1-6H3
InChIKeyFSQSFWYYGYSSJY-UHFFFAOYSA-N
XLogP5.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol (CID 87421100) is 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol is CC(C)c1cc(C(C)C)cc(C(C)(C)c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol?
The InChIKey is FSQSFWYYGYSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)14-9-15(13(3)4)11-16(10-14)21(5,6)17-7-8-18(22)20(24)19(17)23/h7-13,22-24H,1-6H3.
What are the key properties of 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol?
4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol has a molecular weight of 328.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-di(propan-2-yl)phenyl]propan-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 87421100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).