3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one

C19H19N3O4 — CID 2922684

IUPAC3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
SMILESCc1ccc(OCCCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-14-8-9-18(17(12-14)22(24)25)26-11-5-4-10-21-13-20-16-7-3-2-6-15(16)19(21)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyKOZQEZYVWDGPHL-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.47
Rot. Bonds7

About 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one

3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one (PubChem CID 2922684) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
PubChem CID2922684
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
SMILESCc1ccc(OCCCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-14-8-9-18(17(12-14)22(24)25)26-11-5-4-10-21-13-20-16-7-3-2-6-15(16)19(21)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyKOZQEZYVWDGPHL-UHFFFAOYSA-N
XLogP3.47
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]quinazolin-4-one
CID 762605
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
CID 84602128
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30338582
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
CID 16614122
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one (CID 2922684) is 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one is Cc1ccc(OCCCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one?
The InChIKey is KOZQEZYVWDGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-14-8-9-18(17(12-14)22(24)25)26-11-5-4-10-21-13-20-16-7-3-2-6-15(16)19(21)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one?
3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one has a molecular weight of 353.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one is sourced from PubChem (CID 2922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).