3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride

C22H19ClN4O2 — CID 155566034

IUPAC3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
SMILESC[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3ccccc3o2)c1.[Cl-]
InChIInChI=1S/C22H19N4O2.ClH/c1-24-10-11-25(15-24)19(21-12-16-6-2-5-9-20(16)28-21)13-26-14-23-18-8-4-3-7-17(18)22(26)27;/h2-12,14-15,19H,13H2,1H3;1H/q+1;/p-1
InChIKeyWFRDCPUOIBYJBO-UHFFFAOYSA-M
MW406.87 g/mol
LogP0.06
Rot. Bonds4

About 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride

3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride (PubChem CID 155566034) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
PubChem CID155566034
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride
SMILESC[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3ccccc3o2)c1.[Cl-]
InChIInChI=1S/C22H19N4O2.ClH/c1-24-10-11-25(15-24)19(21-12-16-6-2-5-9-20(16)28-21)13-26-14-23-18-8-4-3-7-17(18)22(26)27;/h2-12,14-15,19H,13H2,1H3;1H/q+1;/p-1
InChIKeyWFRDCPUOIBYJBO-UHFFFAOYSA-M
XLogP0.06
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride (CID 155566034) is 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride is C[n+]1ccn(C(Cn2cnc3ccccc3c2=O)c2cc3ccccc3o2)c1.[Cl-].
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
The InChIKey is WFRDCPUOIBYJBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N4O2.ClH/c1-24-10-11-25(15-24)19(21-12-16-6-2-5-9-20(16)28-21)13-26-14-23-18-8-4-3-7-17(18)22(26)27;/h2-12,14-15,19H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride?
3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride has a molecular weight of 406.87 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-2-(3-methylimidazol-3-ium-1-yl)ethyl]quinazolin-4-one chloride is sourced from PubChem (CID 155566034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).