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

C22H23BrN2O4 — CID 46373586

IUPAC2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C22H23BrN2O4/c1-2-28-13-7-12-24-21(26)15-25-18-10-5-6-11-19(18)29-20(22(25)27)14-16-8-3-4-9-17(16)23/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,24,26)/b20-14+
InChIKeyONJWQXXEMRIYQA-XSFVSMFZSA-N
MW459.34 g/mol
LogP3.76
Rot. Bonds8

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

2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide (PubChem CID 46373586) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
PubChem CID46373586
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C22H23BrN2O4/c1-2-28-13-7-12-24-21(26)15-25-18-10-5-6-11-19(18)29-20(22(25)27)14-16-8-3-4-9-17(16)23/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,24,26)/b20-14+
InChIKeyONJWQXXEMRIYQA-XSFVSMFZSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 46373641
2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5178006
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46373574
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 46373432
2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 46372778
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethoxypropyl)acetamide
CID 26776141
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46373571
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46250705
N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46372531
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide (CID 46373586) is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is ONJWQXXEMRIYQA-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-28-13-7-12-24-21(26)15-25-18-10-5-6-11-19(18)29-20(22(25)27)14-16-8-3-4-9-17(16)23/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,24,26)/b20-14+.
What are the key properties of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide?
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 459.34 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 46373586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).