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

C34H28N2O4 — CID 72663279

IUPAC3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC
InChIInChI=1S/C34H28N2O4/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/h5-13,16-22H,1-4H3
InChIKeyXZXTZWMCDWMUFR-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.29
Rot. Bonds6

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

3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 72663279) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID72663279
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC
InChIInChI=1S/C34H28N2O4/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/h5-13,16-22H,1-4H3
InChIKeyXZXTZWMCDWMUFR-UHFFFAOYSA-N
XLogP6.29
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one with MolForge

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Related Compounds

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
3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-2,3,5-trimethylphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one
CID 157362092
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
3-(2-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 6614301
2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
CID 86771450
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-methylphenyl)quinazolin-4-one
CID 20966987
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 72663279) is 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC.
What is the InChIKey of 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is XZXTZWMCDWMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/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/h5-13,16-22H,1-4H3.
What are the key properties of 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?
3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 528.61 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 72663279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).