3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione

C25H28O4 — CID 10862127

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
SMILESCc1cccc2c1C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O
InChIInChI=1S/C25H28O4/c1-13-9-8-10-15-18(13)22(28)23(29)19(20(15)26)14-11-16(24(2,3)4)21(27)17(12-14)25(5,6)7/h8-12,26-27H,1-7H3
InChIKeyZHQOLYKRMNLSJV-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.49
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione (PubChem CID 10862127) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
PubChem CID10862127
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
SMILESCc1cccc2c1C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O
InChIInChI=1S/C25H28O4/c1-13-9-8-10-15-18(13)22(28)23(29)19(20(15)26)14-11-16(24(2,3)4)21(27)17(12-14)25(5,6)7/h8-12,26-27H,1-7H3
InChIKeyZHQOLYKRMNLSJV-UHFFFAOYSA-N
XLogP5.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione 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 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione (CID 10862127) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione is Cc1cccc2c1C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione?
The InChIKey is ZHQOLYKRMNLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-13-9-8-10-15-18(13)22(28)23(29)19(20(15)26)14-11-16(24(2,3)4)21(27)17(12-14)25(5,6)7/h8-12,26-27H,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione has a molecular weight of 392.50 g/mol, XLogP of 5.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione is sourced from PubChem (CID 10862127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).