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

C30H32N2O6 — CID 6283845

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 6283845) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 6283845
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: CCOc1ccc(CCNC(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)Oc3ccccc32)cc1OCC
• InChI: InChI=1S/C30H32N2O6/c1-4-36-26-15-12-22(18-27(26)37-5-2)16-17-31-29(33)20-32-24-8-6-7-9-25(24)38-28(30(32)34)19-21-10-13-23(35-3)14-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,31,33)/b28-19-
• InChIKey: SXIRFXVBHTZFBU-USHMODERSA-N
• XLogP: 4.62
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 6283845) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

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

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)Oc3ccccc32)cc1OCC.

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

The InChIKey is SXIRFXVBHTZFBU-USHMODERSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-4-36-26-15-12-22(18-27(26)37-5-2)16-17-31-29(33)20-32-24-8-6-7-9-25(24)38-28(30(32)34)19-21-10-13-23(35-3)14-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,31,33)/b28-19-.

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 516.59 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 6283845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).