[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate

C21H16Cl2O6 — CID 175149245

IUPAC[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
SMILESCOc1cc(Cl)c(OOC(=O)C2CCC2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H16Cl2O6/c1-26-17-9-15(23)19(28-29-21(25)11-4-2-5-11)8-13(17)18-10-16(24)12-6-3-7-14(22)20(12)27-18/h3,6-11H,2,4-5H2,1H3
InChIKeyNRTXYFDLQNQNGD-UHFFFAOYSA-N
MW435.26 g/mol
LogP5.41
Rot. Bonds5

About [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate

[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate (PubChem CID 175149245) has the molecular formula C21H16Cl2O6 and a molecular weight of 435.26 g/mol. Its IUPAC name is [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate.

Molecular Properties

Compound Name[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
PubChem CID175149245
Molecular FormulaC21H16Cl2O6
Molecular Weight435.26 g/mol
Exact Mass434.03
IUPAC Name[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
SMILESCOc1cc(Cl)c(OOC(=O)C2CCC2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H16Cl2O6/c1-26-17-9-15(23)19(28-29-21(25)11-4-2-5-11)8-13(17)18-10-16(24)12-6-3-7-14(22)20(12)27-18/h3,6-11H,2,4-5H2,1H3
InChIKeyNRTXYFDLQNQNGD-UHFFFAOYSA-N
XLogP5.41
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.26
LogP ≤ 55.41
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

3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
CID 155004569
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
CID 146460503

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate?
The IUPAC name of [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate (CID 175149245) is [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate.
What is the SMILES notation for [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate?
The canonical SMILES for [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate is COc1cc(Cl)c(OOC(=O)C2CCC2)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate?
The InChIKey is NRTXYFDLQNQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O6/c1-26-17-9-15(23)19(28-29-21(25)11-4-2-5-11)8-13(17)18-10-16(24)12-6-3-7-14(22)20(12)27-18/h3,6-11H,2,4-5H2,1H3.
What are the key properties of [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate?
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate has a molecular weight of 435.26 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate is sourced from PubChem (CID 175149245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).