[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate

C18H15BrN2O4 — CID 168551579

IUPAC[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCCOc1cc(-c2nc3ccccc3c(=O)[nH]2)c(Br)cc1OC(C)=O
InChIInChI=1S/C18H15BrN2O4/c1-3-24-15-8-12(13(19)9-16(15)25-10(2)22)17-20-14-7-5-4-6-11(14)18(23)21-17/h4-9H,3H2,1-2H3,(H,20,21,23)
InChIKeyPOOBXAQPCKPCCA-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.68
Rot. Bonds4

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

[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (PubChem CID 168551579) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
PubChem CID168551579
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCCOc1cc(-c2nc3ccccc3c(=O)[nH]2)c(Br)cc1OC(C)=O
InChIInChI=1S/C18H15BrN2O4/c1-3-24-15-8-12(13(19)9-16(15)25-10(2)22)17-20-14-7-5-4-6-11(14)18(23)21-17/h4-9H,3H2,1-2H3,(H,20,21,23)
InChIKeyPOOBXAQPCKPCCA-UHFFFAOYSA-N
XLogP3.68
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-phenylacetamide
CID 168552534
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
CID 168555033
2-(3,5-dibromo-2-propoxyphenyl)-3H-quinazolin-4-one
CID 168552568
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 139685445
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-chlorobenzoate
CID 168552283
2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168555046
2-(4-ethoxy-3,5-dimethylphenyl)-3H-quinazolin-4-one
CID 168551010
[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168553239
2-[2,6-dibromo-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168553022
2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The IUPAC name of [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (CID 168551579) is [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.
What is the SMILES notation for [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The canonical SMILES for [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The InChIKey is POOBXAQPCKPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-3-24-15-8-12(13(19)9-16(15)25-10(2)22)17-20-14-7-5-4-6-11(14)18(23)21-17/h4-9H,3H2,1-2H3,(H,20,21,23).
What are the key properties of [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate has a molecular weight of 403.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is sourced from PubChem (CID 168551579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).