3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one

C26H25BrN2O4 — CID 3252987

IUPAC3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C26H25BrN2O4/c1-18-7-12-24(22(27)17-18)33-16-15-32-14-13-29-25(19-8-10-20(31-2)11-9-19)28-23-6-4-3-5-21(23)26(29)30/h3-12,17H,13-16H2,1-2H3
InChIKeyYHHDRZCCVOMWOA-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.24
Rot. Bonds9

About 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one

3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 3252987) has the molecular formula C26H25BrN2O4 and a molecular weight of 509.40 g/mol. Its IUPAC name is 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID3252987
Molecular FormulaC26H25BrN2O4
Molecular Weight509.40 g/mol
Exact Mass508.10
IUPAC Name3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C26H25BrN2O4/c1-18-7-12-24(22(27)17-18)33-16-15-32-14-13-29-25(19-8-10-20(31-2)11-9-19)28-23-6-4-3-5-21(23)26(29)30/h3-12,17H,13-16H2,1-2H3
InChIKeyYHHDRZCCVOMWOA-UHFFFAOYSA-N
XLogP5.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.24
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

3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
2-(2,4-dichlorophenyl)-3-[2-[2-(4-methylphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2298240
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2004073
2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 47007241
2-(2,4-dichlorophenyl)-3-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2299298
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
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 3252987) is 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCOCCOc2ccc(C)cc2Br)cc1.
What is the InChIKey of 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is YHHDRZCCVOMWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O4/c1-18-7-12-24(22(27)17-18)33-16-15-32-14-13-29-25(19-8-10-20(31-2)11-9-19)28-23-6-4-3-5-21(23)26(29)30/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 509.40 g/mol, XLogP of 5.24, 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-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3252987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).