(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate

C24H15BrO5 — CID 2910071

IUPAC(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C24H15BrO5/c25-18-11-12-20-17(13-18)14-19(23(27)29-20)24(28)30-22(16-9-5-2-6-10-16)21(26)15-7-3-1-4-8-15/h1-14,22H
InChIKeyOMYXLBJSSBDDHW-UHFFFAOYSA-N
MW463.28 g/mol
LogP5.34
Rot. Bonds5

About (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate

(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 2910071) has the molecular formula C24H15BrO5 and a molecular weight of 463.28 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
PubChem CID2910071
Molecular FormulaC24H15BrO5
Molecular Weight463.28 g/mol
Exact Mass462.01
IUPAC Name(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C24H15BrO5/c25-18-11-12-20-17(13-18)14-19(23(27)29-20)24(28)30-22(16-9-5-2-6-10-16)21(26)15-7-3-1-4-8-15/h1-14,22H
InChIKeyOMYXLBJSSBDDHW-UHFFFAOYSA-N
XLogP5.34
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate (CID 2910071) is (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is OMYXLBJSSBDDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrO5/c25-18-11-12-20-17(13-18)14-19(23(27)29-20)24(28)30-22(16-9-5-2-6-10-16)21(26)15-7-3-1-4-8-15/h1-14,22H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate?
(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 463.28 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 2910071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).