2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one

C₁₂₄H₉₁N₁₃O₁₂ — CID 159565843

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (PubChem CID 159565843) has the molecular formula C₁₂₄H₉₁N₁₃O₁₂ and a molecular weight of 1955.17 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
• PubChem CID: 159565843
• Molecular Formula: C₁₂₄H₉₁N₁₃O₁₂
• Molecular Weight: 1955.17 g/mol
• Exact Mass: 1953.69
• IUPAC Name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
• SMILES: COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)ccc1O.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc1.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc1OC.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc2c1=O
• InChI: InChI=1S/C32H25N3O3.C31H23N3O3.C31H23N3O2.C30H20N4O4/c1-22-19-23(10-11-25-7-6-18-33-21-25)12-15-28(22)35-31(34-27-9-5-4-8-26(27)32(35)36)17-14-24-13-16-29(37-2)30(20-24)38-3;1-21-18-22(9-10-24-6-5-17-32-20-24)11-14-27(21)34-30(33-26-8-4-3-7-25(26)31(34)36)16-13-23-12-15-28(35)29(19-23)37-2;1-22-20-24(9-10-25-6-5-19-32-21-25)13-17-29(22)34-30(18-14-23-11-15-26(36-2)16-12-23)33-28-8-4-3-7-27(28)31(34)35;1-20-17-21(8-9-23-5-4-16-31-19-23)10-13-26(20)33-29(32-25-7-3-2-6-24(25)30(33)36)15-12-22-11-14-28(35)27(18-22)34(37)38/h4-9,12-21H,1-3H3;3-8,11-20,35H,1-2H3;3-8,11-21H,1-2H3;2-7,10-19,35H,1H3/b17-14+;16-13+;18-14+;15-12+
• InChIKey: MHELJTPBKUUQIR-HYNWZIIQSA-N
• XLogP: 21.99
• TPSA: 311.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.17
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?

The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (CID 159565843) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?

The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)ccc1O.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc1.COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc1OC.Cc1cc(C#Cc2cccnc2)ccc1-n1c(/C=C/c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc2c1=O.

What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?

The InChIKey is MHELJTPBKUUQIR-HYNWZIIQSA-N. The full InChI is InChI=1S/C32H25N3O3.C31H23N3O3.C31H23N3O2.C30H20N4O4/c1-22-19-23(10-11-25-7-6-18-33-21-25)12-15-28(22)35-31(34-27-9-5-4-8-26(27)32(35)36)17-14-24-13-16-29(37-2)30(20-24)38-3;1-21-18-22(9-10-24-6-5-17-32-20-24)11-14-27(21)34-30(33-26-8-4-3-7-25(26)31(34)36)16-13-23-12-15-28(35)29(19-23)37-2;1-22-20-24(9-10-25-6-5-19-32-21-25)13-17-29(22)34-30(18-14-23-11-15-26(36-2)16-12-23)33-28-8-4-3-7-27(28)31(34)35;1-20-17-21(8-9-23-5-4-16-31-19-23)10-13-26(20)33-29(32-25-7-3-2-6-24(25)30(33)36)15-12-22-11-14-28(35)27(18-22)34(37)38/h4-9,12-21H,1-3H3;3-8,11-20,35H,1-2H3;3-8,11-21H,1-2H3;2-7,10-19,35H,1H3/b17-14+;16-13+;18-14+;15-12+.

What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one has a molecular weight of 1955.17 g/mol, XLogP of 21.99, 17 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 159565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159565843 — identifiers, structure, computed properties (public domain)

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