2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

C23H23BrN2O4 — CID 46250781

IUPAC2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
SMILESCOc1ccc(/C=C2/Oc3ccccc3N(CC(=O)NC3CCCC3)C2=O)cc1Br
InChIInChI=1S/C23H23BrN2O4/c1-29-19-11-10-15(12-17(19)24)13-21-23(28)26(18-8-4-5-9-20(18)30-21)14-22(27)25-16-6-2-3-7-16/h4-5,8-13,16H,2-3,6-7,14H2,1H3,(H,25,27)/b21-13+
InChIKeyOKNBIDQDEJAQEL-FYJGNVAPSA-N
MW471.35 g/mol
LogP4.28
Rot. Bonds5

About 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide (PubChem CID 46250781) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
PubChem CID46250781
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
SMILESCOc1ccc(/C=C2/Oc3ccccc3N(CC(=O)NC3CCCC3)C2=O)cc1Br
InChIInChI=1S/C23H23BrN2O4/c1-29-19-11-10-15(12-17(19)24)13-21-23(28)26(18-8-4-5-9-20(18)30-21)14-22(27)25-16-6-2-3-7-16/h4-5,8-13,16H,2-3,6-7,14H2,1H3,(H,25,27)/b21-13+
InChIKeyOKNBIDQDEJAQEL-FYJGNVAPSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide (CID 46250781) is 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide is COc1ccc(/C=C2/Oc3ccccc3N(CC(=O)NC3CCCC3)C2=O)cc1Br.
What is the InChIKey of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?
The InChIKey is OKNBIDQDEJAQEL-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-29-19-11-10-15(12-17(19)24)13-21-23(28)26(18-8-4-5-9-20(18)30-21)14-22(27)25-16-6-2-3-7-16/h4-5,8-13,16H,2-3,6-7,14H2,1H3,(H,25,27)/b21-13+.
What are the key properties of 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide?
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide has a molecular weight of 471.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 46250781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).