2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one

C23H17BrN2O2 — CID 5343320

IUPAC2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17BrN2O2/c1-28-19-9-5-8-18(15-19)26-22(13-12-16-6-4-7-17(24)14-16)25-21-11-3-2-10-20(21)23(26)27/h2-15H,1H3/b13-12+
InChIKeyVTWBYNDRSXMYSU-OUKQBFOZSA-N
MW433.31 g/mol
LogP5.33
Rot. Bonds4

About 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one

2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 5343320) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID5343320
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17BrN2O2/c1-28-19-9-5-8-18(15-19)26-22(13-12-16-6-4-7-17(24)14-16)25-21-11-3-2-10-20(21)23(26)27/h2-15H,1H3/b13-12+
InChIKeyVTWBYNDRSXMYSU-OUKQBFOZSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 5343320) is 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is VTWBYNDRSXMYSU-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c1-28-19-9-5-8-18(15-19)26-22(13-12-16-6-4-7-17(24)14-16)25-21-11-3-2-10-20(21)23(26)27/h2-15H,1H3/b13-12+.
What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 433.31 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5343320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).