ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate

C19H13BrClNO5 — CID 59264779

IUPACethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate
SMILESCCOC(=O)C1=NC1(Br)C(=O)c1cc(Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H13BrClNO5/c1-2-26-18(25)15-19(20,22-15)16(23)13-10-12(21)8-9-14(13)27-17(24)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyZCUIIEYEIFBQGT-UHFFFAOYSA-N
MW450.67 g/mol
LogP3.85
Rot. Bonds6

About ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate

ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate (PubChem CID 59264779) has the molecular formula C19H13BrClNO5 and a molecular weight of 450.67 g/mol. Its IUPAC name is ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate
PubChem CID59264779
Molecular FormulaC19H13BrClNO5
Molecular Weight450.67 g/mol
Exact Mass448.97
IUPAC Nameethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate
SMILESCCOC(=O)C1=NC1(Br)C(=O)c1cc(Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H13BrClNO5/c1-2-26-18(25)15-19(20,22-15)16(23)13-10-12(21)8-9-14(13)27-17(24)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyZCUIIEYEIFBQGT-UHFFFAOYSA-N
XLogP3.85
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate?
The IUPAC name of ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate (CID 59264779) is ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate is CCOC(=O)C1=NC1(Br)C(=O)c1cc(Cl)ccc1OC(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate?
The InChIKey is ZCUIIEYEIFBQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClNO5/c1-2-26-18(25)15-19(20,22-15)16(23)13-10-12(21)8-9-14(13)27-17(24)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate?
ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate has a molecular weight of 450.67 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate is sourced from PubChem (CID 59264779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).