2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C29H28ClN3O3 — CID 3500629

About 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 3500629) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
• PubChem CID: 3500629
• Molecular Formula: C29H28ClN3O3
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
• SMILES: Cc1cccc(N2CCN(C(=O)CN3C(=O)C(=Cc4cccc(Cl)c4)Oc4ccccc43)CC2)c1C
• InChI: InChI=1S/C29H28ClN3O3/c1-20-7-5-11-24(21(20)2)31-13-15-32(16-14-31)28(34)19-33-25-10-3-4-12-26(25)36-27(29(33)35)18-22-8-6-9-23(30)17-22/h3-12,17-18H,13-16,19H2,1-2H3
• InChIKey: KRMHRJNQWFXBCY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?

The IUPAC name of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 3500629) is 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1cccc(N2CCN(C(=O)CN3C(=O)C(=Cc4cccc(Cl)c4)Oc4ccccc43)CC2)c1C.

What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?

The InChIKey is KRMHRJNQWFXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-20-7-5-11-24(21(20)2)31-13-15-32(16-14-31)28(34)19-33-25-10-3-4-12-26(25)36-27(29(33)35)18-22-8-6-9-23(30)17-22/h3-12,17-18H,13-16,19H2,1-2H3.

What are the key properties of 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?

2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 502.01 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3500629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).