(2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one

C22H18ClN3O2 — CID 136747752

About (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one

(2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one (PubChem CID 136747752) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one
• PubChem CID: 136747752
• Molecular Formula: C22H18ClN3O2
• Molecular Weight: 391.86 g/mol
• Exact Mass: 391.11
• IUPAC Name: (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one
• SMILES: C/C(=N/N1C(=O)c2ccccc2N[C@@H]1c1cccc(Cl)c1)c1ccccc1O
• InChI: InChI=1S/C22H18ClN3O2/c1-14(17-9-3-5-12-20(17)27)25-26-21(15-7-6-8-16(23)13-15)24-19-11-4-2-10-18(19)22(26)28/h2-13,21,24,27H,1H3/b25-14-/t21-/m0/s1
• InChIKey: FSGZUKVYUMFMOF-RWFYVVHNSA-N
• XLogP: 5.04
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.86
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one (CID 136747752) is (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one is C/C(=N/N1C(=O)c2ccccc2N[C@@H]1c1cccc(Cl)c1)c1ccccc1O.

What is the InChIKey of (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one?

The InChIKey is FSGZUKVYUMFMOF-RWFYVVHNSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-14(17-9-3-5-12-20(17)27)25-26-21(15-7-6-8-16(23)13-15)24-19-11-4-2-10-18(19)22(26)28/h2-13,21,24,27H,1H3/b25-14-/t21-/m0/s1.

What are the key properties of (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one?

(2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one has a molecular weight of 391.86 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-chlorophenyl)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 136747752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).