3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

C110H99FN6O7 — CID 161020631

About 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 161020631) has the molecular formula C110H99FN6O7 and a molecular weight of 1636.03 g/mol. Its IUPAC name is 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• PubChem CID: 161020631
• Molecular Formula: C110H99FN6O7
• Molecular Weight: 1636.03 g/mol
• Exact Mass: 1634.76
• IUPAC Name: 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• SMILES: COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccc(C(C)(C)C)cc3)cc2C)cc(OC)c1OC.Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C38H36N2O4.C37H34N2O2.C35H29FN2O/c1-25-22-27(13-12-26-14-18-29(19-15-26)38(2,3)4)16-20-32(25)40-35(39-31-11-9-8-10-30(31)37(40)41)21-17-28-23-33(42-5)36(44-7)34(24-28)43-6;1-24-21-28(12-11-27-13-17-30(18-14-27)37(4,5)6)15-19-33(24)39-34(38-32-10-8-7-9-31(32)36(39)41)20-16-29-22-25(2)35(40)26(3)23-29;1-24-23-27(10-9-25-11-17-28(18-12-25)35(2,3)4)15-21-32(24)38-33(22-16-26-13-19-29(36)20-14-26)37-31-8-6-5-7-30(31)34(38)39/h8-11,14-24H,1-7H3;7-10,13-23,40H,1-6H3;5-8,11-23H,1-4H3/b21-17+;20-16+;22-16+
• InChIKey: TYHWIDLDRARORF-IUVIRHOLSA-N
• XLogP: 23.17
• TPSA: 152.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.03
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The IUPAC name of 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 161020631) is 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

What is the SMILES notation for 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The canonical SMILES for 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccc(C(C)(C)C)cc3)cc2C)cc(OC)c1OC.Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2cc(C)c(O)c(C)c2)nc2ccccc2c1=O.Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O.

What is the InChIKey of 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The InChIKey is TYHWIDLDRARORF-IUVIRHOLSA-N. The full InChI is InChI=1S/C38H36N2O4.C37H34N2O2.C35H29FN2O/c1-25-22-27(13-12-26-14-18-29(19-15-26)38(2,3)4)16-20-32(25)40-35(39-31-11-9-8-10-30(31)37(40)41)21-17-28-23-33(42-5)36(44-7)34(24-28)43-6;1-24-21-28(12-11-27-13-17-30(18-14-27)37(4,5)6)15-19-33(24)39-34(38-32-10-8-7-9-31(32)36(39)41)20-16-29-22-25(2)35(40)26(3)23-29;1-24-23-27(10-9-25-11-17-28(18-12-25)35(2,3)4)15-21-32(24)38-33(22-16-26-13-19-29(36)20-14-26)37-31-8-6-5-7-30(31)34(38)39/h8-11,14-24H,1-7H3;7-10,13-23,40H,1-6H3;5-8,11-23H,1-4H3/b21-17+;20-16+;22-16+.

What are the key properties of 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 1636.03 g/mol, XLogP of 23.17, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]quinazolin-4-one;3-[4-[2-(4-tert-butylphenyl)ethynyl]-2-methylphenyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 161020631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).