2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol

C35H42O6 — CID 161189941

IUPAC2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol
SMILESCOc1ccc(CCCc2ccc(O)cc2O)c(C)c1C.Cc1c(O)ccc(CCCc2cc(O)ccc2O)c1C
InChIInChI=1S/C18H22O3.C17H20O3/c1-12-13(2)18(21-3)10-8-14(12)5-4-6-15-7-9-16(19)11-17(15)20;1-11-12(2)16(19)8-6-13(11)4-3-5-14-10-15(18)7-9-17(14)20/h7-11,19-20H,4-6H2,1-3H3;6-10,18-20H,3-5H2,1-2H3
InChIKeyUTOSQQAITUFBRP-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.49
Rot. Bonds9

About 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol

2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol (PubChem CID 161189941) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol
PubChem CID161189941
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol
SMILESCOc1ccc(CCCc2ccc(O)cc2O)c(C)c1C.Cc1c(O)ccc(CCCc2cc(O)ccc2O)c1C
InChIInChI=1S/C18H22O3.C17H20O3/c1-12-13(2)18(21-3)10-8-14(12)5-4-6-15-7-9-16(19)11-17(15)20;1-11-12(2)16(19)8-6-13(11)4-3-5-14-10-15(18)7-9-17(14)20/h7-11,19-20H,4-6H2,1-3H3;6-10,18-20H,3-5H2,1-2H3
InChIKeyUTOSQQAITUFBRP-UHFFFAOYSA-N
XLogP7.49
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol 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 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol?
The IUPAC name of 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol (CID 161189941) is 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol.
What is the SMILES notation for 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol?
The canonical SMILES for 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol is COc1ccc(CCCc2ccc(O)cc2O)c(C)c1C.Cc1c(O)ccc(CCCc2cc(O)ccc2O)c1C.
What is the InChIKey of 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol?
The InChIKey is UTOSQQAITUFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3.C17H20O3/c1-12-13(2)18(21-3)10-8-14(12)5-4-6-15-7-9-16(19)11-17(15)20;1-11-12(2)16(19)8-6-13(11)4-3-5-14-10-15(18)7-9-17(14)20/h7-11,19-20H,4-6H2,1-3H3;6-10,18-20H,3-5H2,1-2H3.
What are the key properties of 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol?
2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol has a molecular weight of 558.72 g/mol, XLogP of 7.49, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol is sourced from PubChem (CID 161189941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).