2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
C121H86N12O9 — CID 161252097
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
SMILESCc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2cc(O)ccc2O)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2O)nc2ccccc2c1=O.Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C#Cc2cccnc2)cc1C
InChIInChI=1S/C31H23N3O.2C30H21N3O3.C30H21N3O2/c1-22-8-3-4-10-26(22)16-18-30-33-28-12-6-5-11-27(28)31(35)34(30)29-17-15-24(20-23(29)2)13-14-25-9-7-19-32-21-25;1-20-17-21(8-9-22-5-4-16-31-19-22)10-14-27(20)33-29(15-12-23-11-13-24(34)18-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-20-17-21(8-9-22-5-4-16-31-19-22)10-13-27(20)33-29(15-11-23-18-24(34)12-14-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-21-19-23(8-9-24-5-4-18-31-20-24)12-16-28(21)33-29(17-13-22-10-14-25(34)15-11-22)32-27-7-3-2-6-26(27)30(33)35/h3-12,15-21H,1-2H3;2*2-7,10-19,34-35H,1H3;2-7,10-20,34H,1H3/b18-16+;15-12+;15-11+;17-13+
InChIKeyVBKBMMISFBSFGM-XXWYQCMZSA-N
MW1852.09 g/mol
LogP21.47
Rot. Bonds12
About 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (PubChem CID 161252097) has the molecular formula C121H86N12O9 and a molecular weight of 1852.09 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one |
|---|---|
| PubChem CID | 161252097 |
| Molecular Formula | C121H86N12O9 |
| Molecular Weight | 1852.09 g/mol |
| Exact Mass | 1850.66 |
| IUPAC Name | 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one |
| SMILES | Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2cc(O)ccc2O)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2O)nc2ccccc2c1=O.Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C#Cc2cccnc2)cc1C |
| InChI | InChI=1S/C31H23N3O.2C30H21N3O3.C30H21N3O2/c1-22-8-3-4-10-26(22)16-18-30-33-28-12-6-5-11-27(28)31(35)34(30)29-17-15-24(20-23(29)2)13-14-25-9-7-19-32-21-25;1-20-17-21(8-9-22-5-4-16-31-19-22)10-14-27(20)33-29(15-12-23-11-13-24(34)18-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-20-17-21(8-9-22-5-4-16-31-19-22)10-13-27(20)33-29(15-11-23-18-24(34)12-14-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-21-19-23(8-9-24-5-4-18-31-20-24)12-16-28(21)33-29(17-13-22-10-14-25(34)15-11-22)32-27-7-3-2-6-26(27)30(33)35/h3-12,15-21H,1-2H3;2*2-7,10-19,34-35H,1H3;2-7,10-20,34H,1H3/b18-16+;15-12+;15-11+;17-13+ |
| InChIKey | VBKBMMISFBSFGM-XXWYQCMZSA-N |
| XLogP | 21.47 |
| TPSA | 292.27 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1852.09 |
| LogP ≤ 5 | 21.47 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (CID 161252097) is 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2cc(O)ccc2O)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)cc2O)nc2ccccc2c1=O.Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C#Cc2cccnc2)cc1C.
What is the InChIKey of 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The InChIKey is VBKBMMISFBSFGM-XXWYQCMZSA-N. The full InChI is InChI=1S/C31H23N3O.2C30H21N3O3.C30H21N3O2/c1-22-8-3-4-10-26(22)16-18-30-33-28-12-6-5-11-27(28)31(35)34(30)29-17-15-24(20-23(29)2)13-14-25-9-7-19-32-21-25;1-20-17-21(8-9-22-5-4-16-31-19-22)10-14-27(20)33-29(15-12-23-11-13-24(34)18-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-20-17-21(8-9-22-5-4-16-31-19-22)10-13-27(20)33-29(15-11-23-18-24(34)12-14-28(23)35)32-26-7-3-2-6-25(26)30(33)36;1-21-19-23(8-9-24-5-4-18-31-20-24)12-16-28(21)33-29(17-13-22-10-14-25(34)15-11-22)32-27-7-3-2-6-26(27)30(33)35/h3-12,15-21H,1-2H3;2*2-7,10-19,34-35H,1H3;2-7,10-20,34H,1H3/b18-16+;15-12+;15-11+;17-13+.
What are the key properties of 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one has a molecular weight of 1852.09 g/mol, XLogP of 21.47, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(2-methylphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 161252097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161252097 — identifiers, structure, computed properties (public domain)
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