6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one

C22H15BrN2O3 — CID 38834090

IUPAC6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H15BrN2O3/c23-16-8-11-20-19(12-16)22(27)25(14-24-20)13-21(26)15-6-9-18(10-7-15)28-17-4-2-1-3-5-17/h1-12,14H,13H2
InChIKeyHBGHIKGBBWHTLL-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.83
Rot. Bonds5

About 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one

6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one (PubChem CID 38834090) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one
PubChem CID38834090
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H15BrN2O3/c23-16-8-11-20-19(12-16)22(27)25(14-24-20)13-21(26)15-6-9-18(10-7-15)28-17-4-2-1-3-5-17/h1-12,14H,13H2
InChIKeyHBGHIKGBBWHTLL-UHFFFAOYSA-N
XLogP4.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one (CID 38834090) is 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one?
The InChIKey is HBGHIKGBBWHTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-16-8-11-20-19(12-16)22(27)25(14-24-20)13-21(26)15-6-9-18(10-7-15)28-17-4-2-1-3-5-17/h1-12,14H,13H2.
What are the key properties of 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one?
6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one has a molecular weight of 435.28 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 38834090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).