3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one

C19H19BrN2O2 — CID 2299969

IUPAC3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
SMILESCc1cc(Br)ccc1OCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H19BrN2O2/c1-14-12-15(20)8-9-18(14)24-11-5-4-10-22-13-21-17-7-3-2-6-16(17)19(22)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyFRJLHRZYCBTBQZ-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.33
Rot. Bonds6

About 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one

3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one (PubChem CID 2299969) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
PubChem CID2299969
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
SMILESCc1cc(Br)ccc1OCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H19BrN2O2/c1-14-12-15(20)8-9-18(14)24-11-5-4-10-22-13-21-17-7-3-2-6-16(17)19(22)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyFRJLHRZYCBTBQZ-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
CID 2922684
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
CID 16614122
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-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]quinazolin-4-one
CID 1328560
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
CID 2300171
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
3-propylquinazolin-4-one
CID 529124

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one (CID 2299969) is 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one is Cc1cc(Br)ccc1OCCCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one?
The InChIKey is FRJLHRZYCBTBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-14-12-15(20)8-9-18(14)24-11-5-4-10-22-13-21-17-7-3-2-6-16(17)19(22)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one?
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one has a molecular weight of 387.28 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one is sourced from PubChem (CID 2299969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).