4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one

C35H32ClN3O3 — CID 4518652

About 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one

4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one (PubChem CID 4518652) has the molecular formula C35H32ClN3O3 and a molecular weight of 578.11 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
• PubChem CID: 4518652
• Molecular Formula: C35H32ClN3O3
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.21
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C=C4Oc5ccccc5N(Cc5ccc(Cl)cc5)C4=O)cc3)CC2)c1
• InChI: InChI=1S/C35H32ClN3O3/c1-24-7-8-25(2)31(21-24)37-17-19-38(20-18-37)34(40)28-13-9-26(10-14-28)22-33-35(41)39(23-27-11-15-29(36)16-12-27)30-5-3-4-6-32(30)42-33/h3-16,21-22H,17-20,23H2,1-2H3
• InChIKey: YWBRGQPVTHEAOJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	6.89
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 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one (CID 4518652) is 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C=C4Oc5ccccc5N(Cc5ccc(Cl)cc5)C4=O)cc3)CC2)c1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one?

The InChIKey is YWBRGQPVTHEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O3/c1-24-7-8-25(2)31(21-24)37-17-19-38(20-18-37)34(40)28-13-9-26(10-14-28)22-33-35(41)39(23-27-11-15-29(36)16-12-27)30-5-3-4-6-32(30)42-33/h3-16,21-22H,17-20,23H2,1-2H3.

What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one?

4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one has a molecular weight of 578.11 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).