2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione

C18H16O6 — CID 3055008

IUPAC2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione
SMILESCOc1cc(OC)c(C2(O)C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O6/c1-22-13-9-15(24-3)14(23-2)8-12(13)18(21)16(19)10-6-4-5-7-11(10)17(18)20/h4-9,21H,1-3H3
InChIKeyCTPZAMDBMWKKOA-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.98
Rot. Bonds4

About 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione

2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione (PubChem CID 3055008) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione
PubChem CID3055008
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione
SMILESCOc1cc(OC)c(C2(O)C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H16O6/c1-22-13-9-15(24-3)14(23-2)8-12(13)18(21)16(19)10-6-4-5-7-11(10)17(18)20/h4-9,21H,1-3H3
InChIKeyCTPZAMDBMWKKOA-UHFFFAOYSA-N
XLogP1.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione?
The IUPAC name of 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione (CID 3055008) is 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione?
The canonical SMILES for 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione is COc1cc(OC)c(C2(O)C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione?
The InChIKey is CTPZAMDBMWKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-13-9-15(24-3)14(23-2)8-12(13)18(21)16(19)10-6-4-5-7-11(10)17(18)20/h4-9,21H,1-3H3.
What are the key properties of 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione?
2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione has a molecular weight of 328.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2,4,5-trimethoxyphenyl)indene-1,3-dione is sourced from PubChem (CID 3055008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).