2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

C128H98N12O12 — CID 159022958

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 159022958) has the molecular formula C128H98N12O12 and a molecular weight of 1996.26 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• PubChem CID: 159022958
• Molecular Formula: C128H98N12O12
• Molecular Weight: 1996.26 g/mol
• Exact Mass: 1994.74
• IUPAC Name: 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• SMILES: COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)c(OC)c1.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
• InChI: InChI=1S/C33H27N3O4.C32H25N3O3.C32H25N3O2.C31H21N3O3/c1-22-18-23(11-12-24-8-7-17-34-21-24)13-15-28(22)36-31(35-27-10-6-5-9-26(27)33(36)37)16-14-25-19-29(38-2)32(40-4)30(20-25)39-3;1-22-19-23(10-11-24-7-6-18-33-21-24)12-16-29(22)35-31(34-28-9-5-4-8-27(28)32(35)36)17-14-25-13-15-26(37-2)20-30(25)38-3;1-21-17-24(10-11-25-7-6-16-33-20-25)12-14-29(21)35-30(34-28-9-5-4-8-27(28)32(35)37)15-13-26-18-22(2)31(36)23(3)19-26;1-21-17-22(8-9-24-5-4-16-32-19-24)10-13-27(21)34-30(33-26-7-3-2-6-25(26)31(34)35)15-12-23-11-14-28-29(18-23)37-20-36-28/h5-10,13-21H,1-4H3;4-9,12-21H,1-3H3;4-9,12-20,36H,1-3H3;2-7,10-19H,20H2,1H3/b16-14+;17-14+;15-13+;15-12+
• InChIKey: JTXSRDCZDFUEDR-AWAFBANSSA-N
• XLogP: 22.73
• TPSA: 275.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.26
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 159022958) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)c(OC)c1.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O.

What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The InChIKey is JTXSRDCZDFUEDR-AWAFBANSSA-N. The full InChI is InChI=1S/C33H27N3O4.C32H25N3O3.C32H25N3O2.C31H21N3O3/c1-22-18-23(11-12-24-8-7-17-34-21-24)13-15-28(22)36-31(35-27-10-6-5-9-26(27)33(36)37)16-14-25-19-29(38-2)32(40-4)30(20-25)39-3;1-22-19-23(10-11-24-7-6-18-33-21-24)12-16-29(22)35-31(34-28-9-5-4-8-27(28)32(35)36)17-14-25-13-15-26(37-2)20-30(25)38-3;1-21-17-24(10-11-25-7-6-16-33-20-25)12-14-29(21)35-30(34-28-9-5-4-8-27(28)32(35)37)15-13-26-18-22(2)31(36)23(3)19-26;1-21-17-22(8-9-24-5-4-16-32-19-24)10-13-27(21)34-30(33-26-7-3-2-6-25(26)31(34)35)15-12-23-11-14-28-29(18-23)37-20-36-28/h5-10,13-21H,1-4H3;4-9,12-21H,1-3H3;4-9,12-20,36H,1-3H3;2-7,10-19H,20H2,1H3/b16-14+;17-14+;15-13+;15-12+.

What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 1996.26 g/mol, XLogP of 22.73, 17 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 159022958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).