[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate

C26H28N2O5 — CID 171582377

IUPAC[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESC#CC(C)(C)Oc1cc(OCc2ccccc2)cc2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C26H28N2O5/c1-7-26(5,6)33-21-14-19(31-15-18-11-9-8-10-12-18)13-20-22(21)23(29)28(16-27-20)17-32-24(30)25(2,3)4/h1,8-14,16H,15,17H2,2-6H3
InChIKeyZWNMSVLLBRSROU-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.31
Rot. Bonds7

About [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate

[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 171582377) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID171582377
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESC#CC(C)(C)Oc1cc(OCc2ccccc2)cc2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C26H28N2O5/c1-7-26(5,6)33-21-14-19(31-15-18-11-9-8-10-12-18)13-20-22(21)23(29)28(16-27-20)17-32-24(30)25(2,3)4/h1,8-14,16H,15,17H2,2-6H3
InChIKeyZWNMSVLLBRSROU-UHFFFAOYSA-N
XLogP4.31
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethane;methane;(4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 158474747
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 177089316
[5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxy-4H-quinazolin-3-yl]methyl 2,2-dimethylpropanoate
CID 141096573
(4-phenylmethoxyphenyl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573162
[7-[2-[2,2-dimethylpropanoyl(methyl)amino]ethoxy]-6-methoxy-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
CID 22624922
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
(3-oxo-6-phenylmethoxy-2H-indazol-1-yl) 2,2-dimethylpropanoate
CID 174635299
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
(3-hydroxy-5-phenylmethoxyphenyl) propanoate
CID 174707426

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate (CID 171582377) is [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate is C#CC(C)(C)Oc1cc(OCc2ccccc2)cc2ncn(COC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZWNMSVLLBRSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-7-26(5,6)33-21-14-19(31-15-18-11-9-8-10-12-18)13-20-22(21)23(29)28(16-27-20)17-32-24(30)25(2,3)4/h1,8-14,16H,15,17H2,2-6H3.
What are the key properties of [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
[5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 448.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylbut-3-yn-2-yloxy)-4-oxo-7-phenylmethoxyquinazolin-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 171582377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).