methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate

C26H20N2O3 — CID 10309800

IUPACmethyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C26H20N2O3/c1-31-26(30)22-13-10-21(11-14-22)17-28-18-27-24-15-12-20(16-23(24)25(28)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,18H,8,17H2,1H3
InChIKeyRHWQBDCMIUUGLN-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate

methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate (PubChem CID 10309800) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
PubChem CID10309800
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Namemethyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C26H20N2O3/c1-31-26(30)22-13-10-21(11-14-22)17-28-18-27-24-15-12-20(16-23(24)25(28)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,18H,8,17H2,1H3
InChIKeyRHWQBDCMIUUGLN-UHFFFAOYSA-N
XLogP3.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate (CID 10309800) is methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The InChIKey is RHWQBDCMIUUGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-31-26(30)22-13-10-21(11-14-22)17-28-18-27-24-15-12-20(16-23(24)25(28)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16,18H,8,17H2,1H3.
What are the key properties of methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate has a molecular weight of 408.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 10309800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).