ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate

C18H16O4 — CID 101480933

IUPACethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-21-17(20)18(15(19)13-9-5-3-6-10-13)16(22-18)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyCPDURJJGGOKFDW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate

ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate (PubChem CID 101480933) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
PubChem CID101480933
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Nameethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-21-17(20)18(15(19)13-9-5-3-6-10-13)16(22-18)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyCPDURJJGGOKFDW-UHFFFAOYSA-N
XLogP2.94
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate (CID 101480933) is ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate is CCOC(=O)C1(C(=O)c2ccccc2)OC1c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate?
The InChIKey is CPDURJJGGOKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-21-17(20)18(15(19)13-9-5-3-6-10-13)16(22-18)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate?
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 101480933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).