3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one

C17H14Br2N2O2 — CID 16614122

IUPAC3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
SMILESCc1cc(Br)c(OCCn2cnc3ccccc3c2=O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O2/c1-11-8-13(18)16(14(19)9-11)23-7-6-21-10-20-15-5-3-2-4-12(15)17(21)22/h2-5,8-10H,6-7H2,1H3
InChIKeyJFOSCHVAWHOQBL-UHFFFAOYSA-N
MW438.12 g/mol
LogP4.31
Rot. Bonds4

About 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one

3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one (PubChem CID 16614122) has the molecular formula C17H14Br2N2O2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
PubChem CID16614122
Molecular FormulaC17H14Br2N2O2
Molecular Weight438.12 g/mol
Exact Mass435.94
IUPAC Name3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
SMILESCc1cc(Br)c(OCCn2cnc3ccccc3c2=O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O2/c1-11-8-13(18)16(14(19)9-11)23-7-6-21-10-20-15-5-3-2-4-12(15)17(21)22/h2-5,8-10H,6-7H2,1H3
InChIKeyJFOSCHVAWHOQBL-UHFFFAOYSA-N
XLogP4.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]quinazolin-4-one
CID 1328560
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
3-[2-(2,5-dichlorophenoxy)ethyl]quinazolin-4-one
CID 973494
3-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913
3-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]quinazolin-4-one
CID 762605
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-propylquinazolin-4-one
CID 529124
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
CID 2299969
3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
CID 39805269
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
3-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2216206

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one (CID 16614122) is 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one is Cc1cc(Br)c(OCCn2cnc3ccccc3c2=O)c(Br)c1.
What is the InChIKey of 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one?
The InChIKey is JFOSCHVAWHOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O2/c1-11-8-13(18)16(14(19)9-11)23-7-6-21-10-20-15-5-3-2-4-12(15)17(21)22/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one?
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one has a molecular weight of 438.12 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one is sourced from PubChem (CID 16614122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).