4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol

C26H30O4 — CID 21290516

IUPAC4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCc1ccc(COc2ccc(CC(C)C(C)Cc3ccc(O)c(O)c3)cc2O)cc1
InChIInChI=1S/C26H30O4/c1-17-4-6-20(7-5-17)16-30-26-11-9-22(15-25(26)29)13-19(3)18(2)12-21-8-10-23(27)24(28)14-21/h4-11,14-15,18-19,27-29H,12-13,16H2,1-3H3
InChIKeyDHVJTVJAZNXXHH-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.75
Rot. Bonds8

About 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol

4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol (PubChem CID 21290516) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol
PubChem CID21290516
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCc1ccc(COc2ccc(CC(C)C(C)Cc3ccc(O)c(O)c3)cc2O)cc1
InChIInChI=1S/C26H30O4/c1-17-4-6-20(7-5-17)16-30-26-11-9-22(15-25(26)29)13-19(3)18(2)12-21-8-10-23(27)24(28)14-21/h4-11,14-15,18-19,27-29H,12-13,16H2,1-3H3
InChIKeyDHVJTVJAZNXXHH-UHFFFAOYSA-N
XLogP5.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol?
The IUPAC name of 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol (CID 21290516) is 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol is Cc1ccc(COc2ccc(CC(C)C(C)Cc3ccc(O)c(O)c3)cc2O)cc1.
What is the InChIKey of 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol?
The InChIKey is DHVJTVJAZNXXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-17-4-6-20(7-5-17)16-30-26-11-9-22(15-25(26)29)13-19(3)18(2)12-21-8-10-23(27)24(28)14-21/h4-11,14-15,18-19,27-29H,12-13,16H2,1-3H3.
What are the key properties of 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol?
4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol has a molecular weight of 406.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol is sourced from PubChem (CID 21290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).