3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid

C27H38N2O6Si2 — CID 90258224

IUPAC3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid
SMILESC[Si](C)(C)CCOCOc1cc(-c2cccc(C(=O)O)c2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C27H38N2O6Si2/c1-36(2,3)12-10-33-18-29-17-28-25-23(26(29)30)15-22(20-8-7-9-21(14-20)27(31)32)16-24(25)35-19-34-11-13-37(4,5)6/h7-9,14-17H,10-13,18-19H2,1-6H3,(H,31,32)
InChIKeySUGKFJZKBGFDPR-UHFFFAOYSA-N
MW542.78 g/mol
LogP5.77
Rot. Bonds13

About 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid

3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid (PubChem CID 90258224) has the molecular formula C27H38N2O6Si2 and a molecular weight of 542.78 g/mol. Its IUPAC name is 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid
PubChem CID90258224
Molecular FormulaC27H38N2O6Si2
Molecular Weight542.78 g/mol
Exact Mass542.23
IUPAC Name3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid
SMILESC[Si](C)(C)CCOCOc1cc(-c2cccc(C(=O)O)c2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12
InChIInChI=1S/C27H38N2O6Si2/c1-36(2,3)12-10-33-18-29-17-28-25-23(26(29)30)15-22(20-8-7-9-21(14-20)27(31)32)16-24(25)35-19-34-11-13-37(4,5)6/h7-9,14-17H,10-13,18-19H2,1-6H3,(H,31,32)
InChIKeySUGKFJZKBGFDPR-UHFFFAOYSA-N
XLogP5.77
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid?
The IUPAC name of 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid (CID 90258224) is 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid is C[Si](C)(C)CCOCOc1cc(-c2cccc(C(=O)O)c2)cc2c(=O)n(COCC[Si](C)(C)C)cnc12.
What is the InChIKey of 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid?
The InChIKey is SUGKFJZKBGFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6Si2/c1-36(2,3)12-10-33-18-29-17-28-25-23(26(29)30)15-22(20-8-7-9-21(14-20)27(31)32)16-24(25)35-19-34-11-13-37(4,5)6/h7-9,14-17H,10-13,18-19H2,1-6H3,(H,31,32).
What are the key properties of 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid?
3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid has a molecular weight of 542.78 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 90258224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).