[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate

C18H18Cl2O5 — CID 20520905

IUPAC[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate
SMILESC=CCC1(CCC(C)=O)Cc2cc(OOC(C)=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H18Cl2O5/c1-4-6-18(7-5-10(2)21)9-12-8-13(25-24-11(3)22)15(19)16(20)14(12)17(18)23/h4,8H,1,5-7,9H2,2-3H3
InChIKeyJYQIIFBHEDBYJO-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.52
Rot. Bonds7

About [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate

[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate (PubChem CID 20520905) has the molecular formula C18H18Cl2O5 and a molecular weight of 385.24 g/mol. Its IUPAC name is [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate.

Molecular Properties

Compound Name[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate
PubChem CID20520905
Molecular FormulaC18H18Cl2O5
Molecular Weight385.24 g/mol
Exact Mass384.05
IUPAC Name[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate
SMILESC=CCC1(CCC(C)=O)Cc2cc(OOC(C)=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H18Cl2O5/c1-4-6-18(7-5-10(2)21)9-12-8-13(25-24-11(3)22)15(19)16(20)14(12)17(18)23/h4,8H,1,5-7,9H2,2-3H3
InChIKeyJYQIIFBHEDBYJO-UHFFFAOYSA-N
XLogP4.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520771
[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate
CID 54461449
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
CID 54453629
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
CID 102386673
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
(2R)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
CID 129384226
4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one
CID 102186601
methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
CID 12774092

Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate?
The IUPAC name of [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate (CID 20520905) is [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate.
What is the SMILES notation for [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate?
The canonical SMILES for [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate is C=CCC1(CCC(C)=O)Cc2cc(OOC(C)=O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate?
The InChIKey is JYQIIFBHEDBYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O5/c1-4-6-18(7-5-10(2)21)9-12-8-13(25-24-11(3)22)15(19)16(20)14(12)17(18)23/h4,8H,1,5-7,9H2,2-3H3.
What are the key properties of [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate?
[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate has a molecular weight of 385.24 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate is sourced from PubChem (CID 20520905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).