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

C27H28N2O4 — CID 2014020

IUPAC3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N2O4/c1-19-7-6-8-20(2)25(19)33-18-17-32-16-15-29-26(21-11-13-22(31-3)14-12-21)28-24-10-5-4-9-23(24)27(29)30/h4-14H,15-18H2,1-3H3
InChIKeyXTGCJBQCRKAMNN-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.78
Rot. Bonds9

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

3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 2014020) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID2014020
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N2O4/c1-19-7-6-8-20(2)25(19)33-18-17-32-16-15-29-26(21-11-13-22(31-3)14-12-21)28-24-10-5-4-9-23(24)27(29)30/h4-14H,15-18H2,1-3H3
InChIKeyXTGCJBQCRKAMNN-UHFFFAOYSA-N
XLogP4.78
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2004073
3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3252987
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
1-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001335
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993
2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
CID 2021024
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
2-(2,4-dichlorophenyl)-3-[2-[2-(4-methylphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2298240

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 2014020) is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2c(C)cccc2C)cc1.
What is the InChIKey of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is XTGCJBQCRKAMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19-7-6-8-20(2)25(19)33-18-17-32-16-15-29-26(21-11-13-22(31-3)14-12-21)28-24-10-5-4-9-23(24)27(29)30/h4-14H,15-18H2,1-3H3.
What are the key properties of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 444.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2014020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).