4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol

C23H24O4 — CID 58626406

IUPAC4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
SMILESCC(C)c1cc(Cc2cc(Cc3ccccc3)c(O)c(O)c2O)ccc1O
InChIInChI=1S/C23H24O4/c1-14(2)19-12-16(8-9-20(19)24)11-18-13-17(21(25)23(27)22(18)26)10-15-6-4-3-5-7-15/h3-9,12-14,24-27H,10-11H2,1-2H3
InChIKeyMAORTJQDBYJZRO-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.81
Rot. Bonds5

About 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol

4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol (PubChem CID 58626406) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
PubChem CID58626406
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
SMILESCC(C)c1cc(Cc2cc(Cc3ccccc3)c(O)c(O)c2O)ccc1O
InChIInChI=1S/C23H24O4/c1-14(2)19-12-16(8-9-20(19)24)11-18-13-17(21(25)23(27)22(18)26)10-15-6-4-3-5-7-15/h3-9,12-14,24-27H,10-11H2,1-2H3
InChIKeyMAORTJQDBYJZRO-UHFFFAOYSA-N
XLogP4.81
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.81
H-Bond Donors ≤ 54
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-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol (CID 58626406) is 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol is CC(C)c1cc(Cc2cc(Cc3ccccc3)c(O)c(O)c2O)ccc1O.
What is the InChIKey of 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is MAORTJQDBYJZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-14(2)19-12-16(8-9-20(19)24)11-18-13-17(21(25)23(27)22(18)26)10-15-6-4-3-5-7-15/h3-9,12-14,24-27H,10-11H2,1-2H3.
What are the key properties of 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol?
4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 364.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 58626406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).