3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

C33H27N3O4 — CID 72669038

IUPAC3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC
InChIInChI=1S/C33H27N3O4/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/h5-10,13-21H,1-4H3
InChIKeyWWHLTOXLDKOZGW-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.69
Rot. Bonds6

About 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 72669038) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID72669038
Molecular FormulaC33H27N3O4
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Name3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC
InChIInChI=1S/C33H27N3O4/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/h5-10,13-21H,1-4H3
InChIKeyWWHLTOXLDKOZGW-UHFFFAOYSA-N
XLogP5.69
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 72669038) is 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC.
What is the InChIKey of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is WWHLTOXLDKOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/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/h5-10,13-21H,1-4H3.
What are the key properties of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 529.60 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 72669038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).