methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate

C38H37ClN2O4Si — CID 131746466

IUPACmethyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3=CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C38H37ClN2O4Si/c1-38(2,3)46(31-14-7-5-8-15-31,32-16-9-6-10-17-32)45-25-26-20-29(21-26)27-18-19-34-33(23-27)37(43)41(24-35(42)44-4)36(40-34)28-12-11-13-30(39)22-28/h5-20,22-23,26H,21,24-25H2,1-4H3
InChIKeyFCZAHYUFDGVLRL-UHFFFAOYSA-N
MW649.26 g/mol
LogP6.87
Rot. Bonds9

About methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate

methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate (PubChem CID 131746466) has the molecular formula C38H37ClN2O4Si and a molecular weight of 649.26 g/mol. Its IUPAC name is methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
PubChem CID131746466
Molecular FormulaC38H37ClN2O4Si
Molecular Weight649.26 g/mol
Exact Mass648.22
IUPAC Namemethyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3=CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C38H37ClN2O4Si/c1-38(2,3)46(31-14-7-5-8-15-31,32-16-9-6-10-17-32)45-25-26-20-29(21-26)27-18-19-34-33(23-27)37(43)41(24-35(42)44-4)36(40-34)28-12-11-13-30(39)22-28/h5-20,22-23,26H,21,24-25H2,1-4H3
InChIKeyFCZAHYUFDGVLRL-UHFFFAOYSA-N
XLogP6.87
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.26
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
CID 57717852
methyl (2R)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
CID 87878367
Methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-(difluoromethyl)phenyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate
CID 88276311
Methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[4-oxo-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]quinazolin-3-yl]propanoate
CID 88276312
methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[6-[4-methyl-4-(trifluoromethyl)cyclohexyl]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]propanoate
CID 143002190
3-[[1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]methyl]-6-(4-chlorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 69567262
2-[2-(3-Chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid
CID 118915233
Methyl 2-[2-(3-chlorophenyl)-6-[3-(methylsulfonyloxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetate
CID 118915242
Methyl 2-[2-(3-chlorophenyl)-4-oxo-6-[3-(piperidin-1-ylmethyl)cyclobutyl]quinazolin-3-yl]acetate
CID 118915253
2-(6-(3-(((tert-butyldiphenylsilyl)oxy)methyl)cyclobut-1-en-1-yl)-2-(3-chlorophenyl)-4-oxo-quinazolin-3(4H)-yl)-N-isopropylacetamide
CID 131746464
cis-Methyl 2-(6-(3-(((tert-butyldiphenylsilyl)oxy)methyl)cyclobutyl)-2-(3-chlorophenyl)-4-oxoquinazolin-3(4H)-yl)acetate
CID 131746468
2-[6-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclobut-2-en-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 140705498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate (CID 131746466) is methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3=CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O.
What is the InChIKey of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The InChIKey is FCZAHYUFDGVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN2O4Si/c1-38(2,3)46(31-14-7-5-8-15-31,32-16-9-6-10-17-32)45-25-26-20-29(21-26)27-18-19-34-33(23-27)37(43)41(24-35(42)44-4)36(40-34)28-12-11-13-30(39)22-28/h5-20,22-23,26H,21,24-25H2,1-4H3.
What are the key properties of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate has a molecular weight of 649.26 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 131746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).