ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

C19H16BrNO4 — CID 6292540

IUPACethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C19H16BrNO4/c1-2-24-18(22)12-21-15-9-5-6-10-16(15)25-17(19(21)23)11-13-7-3-4-8-14(13)20/h3-11H,2,12H2,1H3/b17-11-
InChIKeyBIOPFXZOAMASNJ-BOPFTXTBSA-N
MW402.24 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 6292540) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID6292540
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Nameethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C19H16BrNO4/c1-2-24-18(22)12-21-15-9-5-6-10-16(15)25-17(19(21)23)11-13-7-3-4-8-14(13)20/h3-11H,2,12H2,1H3/b17-11-
InChIKeyBIOPFXZOAMASNJ-BOPFTXTBSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 6292540) is ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21.
What is the InChIKey of ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is BIOPFXZOAMASNJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-2-24-18(22)12-21-15-9-5-6-10-16(15)25-17(19(21)23)11-13-7-3-4-8-14(13)20/h3-11H,2,12H2,1H3/b17-11-.
What are the key properties of ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 402.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 6292540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).