2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one

C26H26N2O3 — CID 2041529

IUPAC2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H26N2O3/c1-17-15-18(2)24(19(3)16-17)31-14-13-28-25(20-9-11-21(30-4)12-10-20)27-23-8-6-5-7-22(23)26(28)29/h5-12,15-16H,13-14H2,1-4H3
InChIKeyJKCRGIJXQIHPFK-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.08
Rot. Bonds6

About 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one

2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one (PubChem CID 2041529) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
PubChem CID2041529
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H26N2O3/c1-17-15-18(2)24(19(3)16-17)31-14-13-28-25(20-9-11-21(30-4)12-10-20)27-23-8-6-5-7-22(23)26(28)29/h5-12,15-16H,13-14H2,1-4H3
InChIKeyJKCRGIJXQIHPFK-UHFFFAOYSA-N
XLogP5.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one (CID 2041529) is 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one?
The InChIKey is JKCRGIJXQIHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-15-18(2)24(19(3)16-17)31-14-13-28-25(20-9-11-21(30-4)12-10-20)27-23-8-6-5-7-22(23)26(28)29/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one?
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one has a molecular weight of 414.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one is sourced from PubChem (CID 2041529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).