3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

C25H22N2O3 — CID 136507453

IUPAC3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c1O
InChIInChI=1S/C25H22N2O3/c1-16-13-17(2)15-19(14-16)27-23(26-21-9-5-4-8-20(21)25(27)29)12-11-18-7-6-10-22(30-3)24(18)28/h4-15,28H,1-3H3
InChIKeyHCWCQIGHYVTTED-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.89
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 136507453) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID136507453
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c1O
InChIInChI=1S/C25H22N2O3/c1-16-13-17(2)15-19(14-16)27-23(26-21-9-5-4-8-20(21)25(27)29)12-11-18-7-6-10-22(30-3)24(18)28/h4-15,28H,1-3H3
InChIKeyHCWCQIGHYVTTED-UHFFFAOYSA-N
XLogP4.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one (CID 136507453) is 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one is COc1cccc(C=Cc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)c1O.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is HCWCQIGHYVTTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-13-17(2)15-19(14-16)27-23(26-21-9-5-4-8-20(21)25(27)29)12-11-18-7-6-10-22(30-3)24(18)28/h4-15,28H,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 398.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 136507453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).