2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide

C24H17BrClN3O2 — CID 172991854

IUPAC2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17BrClN3O2/c25-17-5-3-4-16(14-17)8-13-22-28-21-7-2-1-6-20(21)24(31)29(22)15-23(30)27-19-11-9-18(26)10-12-19/h1-14H,15H2,(H,27,30)/b13-8+
InChIKeyGIRSDDHTUYKMLT-MDWZMJQESA-N
MW494.78 g/mol
LogP5.62
Rot. Bonds5

About 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide

2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 172991854) has the molecular formula C24H17BrClN3O2 and a molecular weight of 494.78 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
PubChem CID172991854
Molecular FormulaC24H17BrClN3O2
Molecular Weight494.78 g/mol
Exact Mass493.02
IUPAC Name2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17BrClN3O2/c25-17-5-3-4-16(14-17)8-13-22-28-21-7-2-1-6-20(21)24(31)29(22)15-23(30)27-19-11-9-18(26)10-12-19/h1-14H,15H2,(H,27,30)/b13-8+
InChIKeyGIRSDDHTUYKMLT-MDWZMJQESA-N
XLogP5.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide (CID 172991854) is 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide is O=C(Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is GIRSDDHTUYKMLT-MDWZMJQESA-N. The full InChI is InChI=1S/C24H17BrClN3O2/c25-17-5-3-4-16(14-17)8-13-22-28-21-7-2-1-6-20(21)24(31)29(22)15-23(30)27-19-11-9-18(26)10-12-19/h1-14H,15H2,(H,27,30)/b13-8+.
What are the key properties of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide?
2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 494.78 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 172991854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).