2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione

C19H18O4 — CID 2732537

IUPAC2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione
SMILESCC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C19H18O4/c1-18(2,3)13-9-6-10-14(15(13)20)19(23)16(21)11-7-4-5-8-12(11)17(19)22/h4-10,20,23H,1-3H3
InChIKeyURZMIGWRSLFRNK-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.96
Rot. Bonds1

About 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione

2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione (PubChem CID 2732537) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione
PubChem CID2732537
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione
SMILESCC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C19H18O4/c1-18(2,3)13-9-6-10-14(15(13)20)19(23)16(21)11-7-4-5-8-12(11)17(19)22/h4-10,20,23H,1-3H3
InChIKeyURZMIGWRSLFRNK-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione (CID 2732537) is 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione is CC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O.
What is the InChIKey of 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione?
The InChIKey is URZMIGWRSLFRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-18(2,3)13-9-6-10-14(15(13)20)19(23)16(21)11-7-4-5-8-12(11)17(19)22/h4-10,20,23H,1-3H3.
What are the key properties of 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione?
2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 2732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).