4-[4-(2-nitrophenoxy)butoxy]quinazoline

C18H17N3O4 — CID 3790434

IUPAC4-[4-(2-nitrophenoxy)butoxy]quinazoline
SMILESO=[N+]([O-])c1ccccc1OCCCCOc1ncnc2ccccc12
InChIInChI=1S/C18H17N3O4/c22-21(23)16-9-3-4-10-17(16)24-11-5-6-12-25-18-14-7-1-2-8-15(14)19-13-20-18/h1-4,7-10,13H,5-6,11-12H2
InChIKeyRMSDSFVKBMNSDK-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.78
Rot. Bonds8

About 4-[4-(2-nitrophenoxy)butoxy]quinazoline

4-[4-(2-nitrophenoxy)butoxy]quinazoline (PubChem CID 3790434) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[4-(2-nitrophenoxy)butoxy]quinazoline.

Molecular Properties

Compound Name4-[4-(2-nitrophenoxy)butoxy]quinazoline
PubChem CID3790434
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[4-(2-nitrophenoxy)butoxy]quinazoline
SMILESO=[N+]([O-])c1ccccc1OCCCCOc1ncnc2ccccc12
InChIInChI=1S/C18H17N3O4/c22-21(23)16-9-3-4-10-17(16)24-11-5-6-12-25-18-14-7-1-2-8-15(14)19-13-20-18/h1-4,7-10,13H,5-6,11-12H2
InChIKeyRMSDSFVKBMNSDK-UHFFFAOYSA-N
XLogP3.78
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.78
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 4-[4-(2-nitrophenoxy)butoxy]quinazoline 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

11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
4-(5-bromopentoxy)quinazoline
CID 163216994
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
4-[2-[2-(2-fluorophenoxy)ethoxy]ethoxy]quinazoline
CID 5343268
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-nitrophenoxy)butoxy]quinazoline?
The IUPAC name of 4-[4-(2-nitrophenoxy)butoxy]quinazoline (CID 3790434) is 4-[4-(2-nitrophenoxy)butoxy]quinazoline.
What is the SMILES notation for 4-[4-(2-nitrophenoxy)butoxy]quinazoline?
The canonical SMILES for 4-[4-(2-nitrophenoxy)butoxy]quinazoline is O=[N+]([O-])c1ccccc1OCCCCOc1ncnc2ccccc12.
What is the InChIKey of 4-[4-(2-nitrophenoxy)butoxy]quinazoline?
The InChIKey is RMSDSFVKBMNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-21(23)16-9-3-4-10-17(16)24-11-5-6-12-25-18-14-7-1-2-8-15(14)19-13-20-18/h1-4,7-10,13H,5-6,11-12H2.
What are the key properties of 4-[4-(2-nitrophenoxy)butoxy]quinazoline?
4-[4-(2-nitrophenoxy)butoxy]quinazoline has a molecular weight of 339.35 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-nitrophenoxy)butoxy]quinazoline is sourced from PubChem (CID 3790434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).