2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
C132H102N8O12 — CID 158214344
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)c(OC)c1.Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C34H28N2O4.C33H26N2O3.C33H26N2O2.C32H22N2O3/c1-23-20-25(15-14-24-10-6-5-7-11-24)16-18-29(23)36-32(35-28-13-9-8-12-27(28)34(36)37)19-17-26-21-30(38-2)33(40-4)31(22-26)39-3;1-23-21-25(14-13-24-9-5-4-6-10-24)15-19-30(23)35-32(34-29-12-8-7-11-28(29)33(35)36)20-17-26-16-18-27(37-2)22-31(26)38-3;1-22-19-26(14-13-25-9-5-4-6-10-25)15-17-30(22)35-31(34-29-12-8-7-11-28(29)33(35)37)18-16-27-20-23(2)32(36)24(3)21-27;1-22-19-24(12-11-23-7-3-2-4-8-23)13-16-28(22)34-31(33-27-10-6-5-9-26(27)32(34)35)18-15-25-14-17-29-30(20-25)37-21-36-29/h5-13,16-22H,1-4H3;4-12,15-22H,1-3H3;4-12,15-21,36H,1-3H3;2-10,13-20H,21H2,1H3/b19-17+;20-17+;18-16+;18-15+
InChIKeyGCLOCOFHXMXVOV-UJZTYNQESA-N
MW1992.31 g/mol
LogP25.15
Rot. Bonds17
About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 158214344) has the molecular formula C132H102N8O12 and a molecular weight of 1992.31 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one |
|---|---|
| PubChem CID | 158214344 |
| Molecular Formula | C132H102N8O12 |
| Molecular Weight | 1992.31 g/mol |
| Exact Mass | 1990.76 |
| IUPAC Name | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one |
| SMILES | COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)c(OC)c1.Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O |
| InChI | InChI=1S/C34H28N2O4.C33H26N2O3.C33H26N2O2.C32H22N2O3/c1-23-20-25(15-14-24-10-6-5-7-11-24)16-18-29(23)36-32(35-28-13-9-8-12-27(28)34(36)37)19-17-26-21-30(38-2)33(40-4)31(22-26)39-3;1-23-21-25(14-13-24-9-5-4-6-10-24)15-19-30(23)35-32(34-29-12-8-7-11-28(29)33(35)36)20-17-26-16-18-27(37-2)22-31(26)38-3;1-22-19-26(14-13-25-9-5-4-6-10-25)15-17-30(22)35-31(34-29-12-8-7-11-28(29)33(35)37)18-16-27-20-23(2)32(36)24(3)21-27;1-22-19-24(12-11-23-7-3-2-4-8-23)13-16-28(22)34-31(33-27-10-6-5-9-26(27)32(34)35)18-15-25-14-17-29-30(20-25)37-21-36-29/h5-13,16-22H,1-4H3;4-12,15-22H,1-3H3;4-12,15-21,36H,1-3H3;2-10,13-20H,21H2,1H3/b19-17+;20-17+;18-16+;18-15+ |
| InChIKey | GCLOCOFHXMXVOV-UJZTYNQESA-N |
| XLogP | 25.15 |
| TPSA | 224.40 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1992.31 |
| LogP ≤ 5 | 25.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 20 |
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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 158214344) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)c(OC)c1.Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2ccccc2)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is GCLOCOFHXMXVOV-UJZTYNQESA-N. The full InChI is InChI=1S/C34H28N2O4.C33H26N2O3.C33H26N2O2.C32H22N2O3/c1-23-20-25(15-14-24-10-6-5-7-11-24)16-18-29(23)36-32(35-28-13-9-8-12-27(28)34(36)37)19-17-26-21-30(38-2)33(40-4)31(22-26)39-3;1-23-21-25(14-13-24-9-5-4-6-10-24)15-19-30(23)35-32(34-29-12-8-7-11-28(29)33(35)36)20-17-26-16-18-27(37-2)22-31(26)38-3;1-22-19-26(14-13-25-9-5-4-6-10-25)15-17-30(22)35-31(34-29-12-8-7-11-28(29)33(35)37)18-16-27-20-23(2)32(36)24(3)21-27;1-22-19-24(12-11-23-7-3-2-4-8-23)13-16-28(22)34-31(33-27-10-6-5-9-26(27)32(34)35)18-15-25-14-17-29-30(20-25)37-21-36-29/h5-13,16-22H,1-4H3;4-12,15-22H,1-3H3;4-12,15-21,36H,1-3H3;2-10,13-20H,21H2,1H3/b19-17+;20-17+;18-16+;18-15+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 1992.31 g/mol, XLogP of 25.15, 17 rotatable bonds, 1 hydrogen bond donors, and 20 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-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-3-[2-methyl-4-(2-phenylethynyl)phenyl]quinazolin-4-one;3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 158214344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158214344 — identifiers, structure, computed properties (public domain)
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