3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one

C18H17N3O5 — CID 2216364

IUPAC3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c22-18-16-3-1-2-4-17(16)19-13-20(18)9-10-25-11-12-26-15-7-5-14(6-8-15)21(23)24/h1-8,13H,9-12H2
InChIKeyUMQATNFAYUHGKT-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.40
Rot. Bonds8

About 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one

3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one (PubChem CID 2216364) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one
PubChem CID2216364
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c22-18-16-3-1-2-4-17(16)19-13-20(18)9-10-25-11-12-26-15-7-5-14(6-8-15)21(23)24/h1-8,13H,9-12H2
InChIKeyUMQATNFAYUHGKT-UHFFFAOYSA-N
XLogP2.40
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one (CID 2216364) is 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCOCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one?
The InChIKey is UMQATNFAYUHGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-18-16-3-1-2-4-17(16)19-13-20(18)9-10-25-11-12-26-15-7-5-14(6-8-15)21(23)24/h1-8,13H,9-12H2.
What are the key properties of 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one?
3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one has a molecular weight of 355.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]quinazolin-4-one is sourced from PubChem (CID 2216364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).