[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate

C20H16BrClO6 — CID 156786029

IUPAC[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
SMILESCCOc1cc(Br)c(OOC(=O)CC)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H16BrClO6/c1-3-19(24)28-27-18-8-12(16(25-4-2)9-13(18)21)17-10-15(23)11-6-5-7-14(22)20(11)26-17/h5-10H,3-4H2,1-2H3
InChIKeyQIPWRVZGACYUFK-UHFFFAOYSA-N
MW467.70 g/mol
LogP5.52
Rot. Bonds6

About [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate

[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate (PubChem CID 156786029) has the molecular formula C20H16BrClO6 and a molecular weight of 467.70 g/mol. Its IUPAC name is [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate.

Molecular Properties

Compound Name[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
PubChem CID156786029
Molecular FormulaC20H16BrClO6
Molecular Weight467.70 g/mol
Exact Mass465.98
IUPAC Name[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
SMILESCCOc1cc(Br)c(OOC(=O)CC)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H16BrClO6/c1-3-19(24)28-27-18-8-12(16(25-4-2)9-13(18)21)17-10-15(23)11-6-5-7-14(22)20(11)26-17/h5-10H,3-4H2,1-2H3
InChIKeyQIPWRVZGACYUFK-UHFFFAOYSA-N
XLogP5.52
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
CID 154647340
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate?
The IUPAC name of [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate (CID 156786029) is [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate.
What is the SMILES notation for [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate?
The canonical SMILES for [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate is CCOc1cc(Br)c(OOC(=O)CC)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate?
The InChIKey is QIPWRVZGACYUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClO6/c1-3-19(24)28-27-18-8-12(16(25-4-2)9-13(18)21)17-10-15(23)11-6-5-7-14(22)20(11)26-17/h5-10H,3-4H2,1-2H3.
What are the key properties of [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate?
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate has a molecular weight of 467.70 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate is sourced from PubChem (CID 156786029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).