2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one

C22H19N3O3 — CID 4789027

IUPAC2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1
InChIInChI=1S/C22H19N3O3/c26-22-19-11-4-5-12-20(19)23-21(17-9-6-10-18(15-17)25(27)28)24(22)14-13-16-7-2-1-3-8-16/h1-12,15,21,23H,13-14H2
InChIKeyKZPBJWNYERVLRD-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.40
Rot. Bonds5

About 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one

2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 4789027) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
PubChem CID4789027
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1
InChIInChI=1S/C22H19N3O3/c26-22-19-11-4-5-12-20(19)23-21(17-9-6-10-18(15-17)25(27)28)24(22)14-13-16-7-2-1-3-8-16/h1-12,15,21,23H,13-14H2
InChIKeyKZPBJWNYERVLRD-UHFFFAOYSA-N
XLogP4.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one (CID 4789027) is 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1.
What is the InChIKey of 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KZPBJWNYERVLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22-19-11-4-5-12-20(19)23-21(17-9-6-10-18(15-17)25(27)28)24(22)14-13-16-7-2-1-3-8-16/h1-12,15,21,23H,13-14H2.
What are the key properties of 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one?
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 373.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4789027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).