(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

C20H13ClFN3O3 — CID 34852320

About (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 34852320) has the molecular formula C20H13ClFN3O3 and a molecular weight of 397.79 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 34852320
• Molecular Formula: C20H13ClFN3O3
• Molecular Weight: 397.79 g/mol
• Exact Mass: 397.06
• IUPAC Name: (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
• SMILES: O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2[N+](=O)[O-])N1c1ccc(F)cc1
• InChI: InChI=1S/C20H13ClFN3O3/c21-12-5-10-18(25(27)28)16(11-12)19-23-17-4-2-1-3-15(17)20(26)24(19)14-8-6-13(22)7-9-14/h1-11,19,23H/t19-/m0/s1
• InChIKey: RGECOJXSTLTZTN-IBGZPJMESA-N
• XLogP: 5.16
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.79
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 34852320) is (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2[N+](=O)[O-])N1c1ccc(F)cc1.

What is the InChIKey of (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is RGECOJXSTLTZTN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H13ClFN3O3/c21-12-5-10-18(25(27)28)16(11-12)19-23-17-4-2-1-3-15(17)20(26)24(19)14-8-6-13(22)7-9-14/h1-11,19,23H/t19-/m0/s1.

What are the key properties of (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?

(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 397.79 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 34852320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).