2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

C29H29ClN2O5 — CID 4219123

About 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide

2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (PubChem CID 4219123) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
• PubChem CID: 4219123
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
• SMILES: CCOc1ccc(CCNC(=O)CN2C(=O)C(=Cc3cccc(Cl)c3)Oc3ccccc32)cc1OCC
• InChI: InChI=1S/C29H29ClN2O5/c1-3-35-25-13-12-20(17-26(25)36-4-2)14-15-31-28(33)19-32-23-10-5-6-11-24(23)37-27(29(32)34)18-21-8-7-9-22(30)16-21/h5-13,16-18H,3-4,14-15,19H2,1-2H3,(H,31,33)
• InChIKey: WNHNAORSZNWRPR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide (CID 4219123) is 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)C(=Cc3cccc(Cl)c3)Oc3ccccc32)cc1OCC.

What is the InChIKey of 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?

The InChIKey is WNHNAORSZNWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-3-35-25-13-12-20(17-26(25)36-4-2)14-15-31-28(33)19-32-23-10-5-6-11-24(23)37-27(29(32)34)18-21-8-7-9-22(30)16-21/h5-13,16-18H,3-4,14-15,19H2,1-2H3,(H,31,33).

What are the key properties of 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide?

2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide has a molecular weight of 521.01 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4219123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).