3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

C24H19BrN2O3 — CID 135437037

IUPAC3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)c(C)c2)ccc1O
InChIInChI=1S/C24H19BrN2O3/c1-15-13-17(9-10-19(15)25)27-23(26-20-6-4-3-5-18(20)24(27)29)12-8-16-7-11-21(28)22(14-16)30-2/h3-14,28H,1-2H3/b12-8+
InChIKeyNQLHBBZCQFOMOH-XYOKQWHBSA-N
MW463.33 g/mol
LogP5.34
Rot. Bonds4

About 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 135437037) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID135437037
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)c(C)c2)ccc1O
InChIInChI=1S/C24H19BrN2O3/c1-15-13-17(9-10-19(15)25)27-23(26-20-6-4-3-5-18(20)24(27)29)12-8-16-7-11-21(28)22(14-16)30-2/h3-14,28H,1-2H3/b12-8+
InChIKeyNQLHBBZCQFOMOH-XYOKQWHBSA-N
XLogP5.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one (CID 135437037) is 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)c(C)c2)ccc1O.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is NQLHBBZCQFOMOH-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-15-13-17(9-10-19(15)25)27-23(26-20-6-4-3-5-18(20)24(27)29)12-8-16-7-11-21(28)22(14-16)30-2/h3-14,28H,1-2H3/b12-8+.
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 463.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 135437037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).