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

C21H21ClN2O5 — CID 46250705

IUPAC2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Oc2ccccc21)OC
InChIInChI=1S/C21H21ClN2O5/c1-27-20(28-2)12-23-19(25)13-24-16-9-5-6-10-17(16)29-18(21(24)26)11-14-7-3-4-8-15(14)22/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11+
InChIKeyQJMMRNKROVPWIG-WOJGMQOQSA-N
MW416.86 g/mol
LogP2.84
Rot. Bonds7

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

2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 46250705) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
PubChem CID46250705
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Oc2ccccc21)OC
InChIInChI=1S/C21H21ClN2O5/c1-27-20(28-2)12-23-19(25)13-24-16-9-5-6-10-17(16)29-18(21(24)26)11-14-7-3-4-8-15(14)22/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11+
InChIKeyQJMMRNKROVPWIG-WOJGMQOQSA-N
XLogP2.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide (CID 46250705) is 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)Oc2ccccc21)OC.
What is the InChIKey of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide?
The InChIKey is QJMMRNKROVPWIG-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-27-20(28-2)12-23-19(25)13-24-16-9-5-6-10-17(16)29-18(21(24)26)11-14-7-3-4-8-15(14)22/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11+.
What are the key properties of 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide?
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 416.86 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 46250705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).