1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid

C22H26O4Si — CID 70120423

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C(=O)C2C(=O)O)cc1
InChIInChI=1S/C22H26O4Si/c1-22(2,3)27(4,5)26-15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)20(23)19(18)21(24)25/h6-13,18-19H,1-5H3,(H,24,25)
InChIKeyZIIYQNHOCJBOFL-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.10
Rot. Bonds4

About 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid

1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid (PubChem CID 70120423) has the molecular formula C22H26O4Si and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid
PubChem CID70120423
Molecular FormulaC22H26O4Si
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C(=O)C2C(=O)O)cc1
InChIInChI=1S/C22H26O4Si/c1-22(2,3)27(4,5)26-15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)20(23)19(18)21(24)25/h6-13,18-19H,1-5H3,(H,24,25)
InChIKeyZIIYQNHOCJBOFL-UHFFFAOYSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid (CID 70120423) is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1ccc(C2c3ccccc3C(=O)C2C(=O)O)cc1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid?
The InChIKey is ZIIYQNHOCJBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4Si/c1-22(2,3)27(4,5)26-15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)20(23)19(18)21(24)25/h6-13,18-19H,1-5H3,(H,24,25).
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid?
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxo-1,2-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 70120423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).