(2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

C25H23F3N2O5 — CID 59150439

About (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

(2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (PubChem CID 59150439) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• PubChem CID: 59150439
• Molecular Formula: C25H23F3N2O5
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.16
• IUPAC Name: (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• SMILES: O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1OCC(=O)N2CCO
• InChI: InChI=1S/C25H23F3N2O5/c26-25(27,28)16-5-6-17-15(13-24(7-2-8-24)35-20(17)12-16)11-21(32)29-18-3-1-4-19-23(18)34-14-22(33)30(19)9-10-31/h1,3-6,11-12,31H,2,7-10,13-14H2,(H,29,32)/b15-11+
• InChIKey: SJRUPHMVEDNFIL-RVDMUPIBSA-N
• XLogP: 4.15
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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 (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The IUPAC name of (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (CID 59150439) is (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

What is the SMILES notation for (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The canonical SMILES for (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1OCC(=O)N2CCO.

What is the InChIKey of (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The InChIKey is SJRUPHMVEDNFIL-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-25(27,28)16-5-6-17-15(13-24(7-2-8-24)35-20(17)12-16)11-21(32)29-18-3-1-4-19-23(18)34-14-22(33)30(19)9-10-31/h1,3-6,11-12,31H,2,7-10,13-14H2,(H,29,32)/b15-11+.

What are the key properties of (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

(2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide has a molecular weight of 488.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is sourced from PubChem (CID 59150439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).