[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate

C16H10Cl2N2O3 — CID 168553239

IUPAC[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)c(-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c1-8(21)23-9-6-11(17)14(12(18)7-9)15-19-13-5-3-2-4-10(13)16(22)20-15/h2-7H,1H3,(H,19,20,22)
InChIKeyFLIZRJNGHHQLGG-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.82
Rot. Bonds2

About [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate

[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (PubChem CID 168553239) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
PubChem CID168553239
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)c(-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c1-8(21)23-9-6-11(17)14(12(18)7-9)15-19-13-5-3-2-4-10(13)16(22)20-15/h2-7H,1H3,(H,19,20,22)
InChIKeyFLIZRJNGHHQLGG-UHFFFAOYSA-N
XLogP3.82
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.82
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 [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The IUPAC name of [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (CID 168553239) is [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.
What is the SMILES notation for [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The canonical SMILES for [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is CC(=O)Oc1cc(Cl)c(-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The InChIKey is FLIZRJNGHHQLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c1-8(21)23-9-6-11(17)14(12(18)7-9)15-19-13-5-3-2-4-10(13)16(22)20-15/h2-7H,1H3,(H,19,20,22).
What are the key properties of [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate has a molecular weight of 349.17 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is sourced from PubChem (CID 168553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).