[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate

C18H13ClO5 — CID 88511188

IUPAC[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate
SMILESCC(=O)OOc1cc(Cl)c2c(=O)c(-c3ccccc3C)coc2c1
InChIInChI=1S/C18H13ClO5/c1-10-5-3-4-6-13(10)14-9-22-16-8-12(24-23-11(2)20)7-15(19)17(16)18(14)21/h3-9H,1-2H3
InChIKeyUYWNHVJNBPWALA-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.28
Rot. Bonds3

About [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate

[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate (PubChem CID 88511188) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate.

Molecular Properties

Compound Name[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate
PubChem CID88511188
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate
SMILESCC(=O)OOc1cc(Cl)c2c(=O)c(-c3ccccc3C)coc2c1
InChIInChI=1S/C18H13ClO5/c1-10-5-3-4-6-13(10)14-9-22-16-8-12(24-23-11(2)20)7-15(19)17(16)18(14)21/h3-9H,1-2H3
InChIKeyUYWNHVJNBPWALA-UHFFFAOYSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate?
The IUPAC name of [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate (CID 88511188) is [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate.
What is the SMILES notation for [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate?
The canonical SMILES for [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate is CC(=O)OOc1cc(Cl)c2c(=O)c(-c3ccccc3C)coc2c1.
What is the InChIKey of [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate?
The InChIKey is UYWNHVJNBPWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-10-5-3-4-6-13(10)14-9-22-16-8-12(24-23-11(2)20)7-15(19)17(16)18(14)21/h3-9H,1-2H3.
What are the key properties of [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate?
[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate has a molecular weight of 344.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl] ethaneperoxoate is sourced from PubChem (CID 88511188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).