[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate

C16H15BrO4 — CID 11783094

IUPAC[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESC=CCOc1c(Br)cccc1C1=C[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C16H15BrO4/c1-3-7-20-16-12(5-4-6-14(16)17)13-8-11(9-15(13)19)21-10(2)18/h3-6,8,11H,1,7,9H2,2H3/t11-/m0/s1
InChIKeyJROJZSVOPOFXKB-NSHDSACASA-N
MW351.20 g/mol
LogP3.30
Rot. Bonds5

About [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate

[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 11783094) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID11783094
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESC=CCOc1c(Br)cccc1C1=C[C@H](OC(C)=O)CC1=O
InChIInChI=1S/C16H15BrO4/c1-3-7-20-16-12(5-4-6-14(16)17)13-8-11(9-15(13)19)21-10(2)18/h3-6,8,11H,1,7,9H2,2H3/t11-/m0/s1
InChIKeyJROJZSVOPOFXKB-NSHDSACASA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate (CID 11783094) is [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate is C=CCOc1c(Br)cccc1C1=C[C@H](OC(C)=O)CC1=O.
What is the InChIKey of [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is JROJZSVOPOFXKB-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrO4/c1-3-7-20-16-12(5-4-6-14(16)17)13-8-11(9-15(13)19)21-10(2)18/h3-6,8,11H,1,7,9H2,2H3/t11-/m0/s1.
What are the key properties of [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate?
[(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 351.20 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3-bromo-2-prop-2-enoxyphenyl)-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11783094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).