2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H20N2O4 — CID 135519905

IUPAC2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1ccc(OCCOC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-6-8-15(9-7-14)25-12-13-26-19(23)11-10-18-21-17-5-3-2-4-16(17)20(24)22-18/h2-9H,10-13H2,1H3,(H,21,22,24)
InChIKeyPMQVHBAQJSNCPB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.79
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135519905) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135519905
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1ccc(OCCOC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-6-8-15(9-7-14)25-12-13-26-19(23)11-10-18-21-17-5-3-2-4-16(17)20(24)22-18/h2-9H,10-13H2,1H3,(H,21,22,24)
InChIKeyPMQVHBAQJSNCPB-UHFFFAOYSA-N
XLogP2.79
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135519905) is 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1ccc(OCCOC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is PMQVHBAQJSNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-6-8-15(9-7-14)25-12-13-26-19(23)11-10-18-21-17-5-3-2-4-16(17)20(24)22-18/h2-9H,10-13H2,1H3,(H,21,22,24).
What are the key properties of 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135519905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).