[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate

C21H13ClN2O3 — CID 168552263

IUPAC[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1)c1ccccc1Cl
InChIInChI=1S/C21H13ClN2O3/c22-17-10-3-1-8-15(17)21(26)27-14-7-5-6-13(12-14)19-23-18-11-4-2-9-16(18)20(25)24-19/h1-12H,(H,23,24,25)
InChIKeyZWNGWUJIQURSEW-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.46
Rot. Bonds3

About [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate

[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate (PubChem CID 168552263) has the molecular formula C21H13ClN2O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate
PubChem CID168552263
Molecular FormulaC21H13ClN2O3
Molecular Weight376.80 g/mol
Exact Mass376.06
IUPAC Name[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1)c1ccccc1Cl
InChIInChI=1S/C21H13ClN2O3/c22-17-10-3-1-8-15(17)21(26)27-14-7-5-6-13(12-14)19-23-18-11-4-2-9-16(18)20(25)24-19/h1-12H,(H,23,24,25)
InChIKeyZWNGWUJIQURSEW-UHFFFAOYSA-N
XLogP4.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate?
The IUPAC name of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate (CID 168552263) is [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate is O=C(Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1)c1ccccc1Cl.
What is the InChIKey of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate?
The InChIKey is ZWNGWUJIQURSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3/c22-17-10-3-1-8-15(17)21(26)27-14-7-5-6-13(12-14)19-23-18-11-4-2-9-16(18)20(25)24-19/h1-12H,(H,23,24,25).
What are the key properties of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate?
[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate has a molecular weight of 376.80 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 168552263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).