2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate

C15H17BrO6 — CID 141316929

IUPAC2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate
SMILESCOc1ccc2c(c1OCC(=O)OCCBr)COC(C)C2=O
InChIInChI=1S/C15H17BrO6/c1-9-14(18)10-3-4-12(19-2)15(11(10)7-21-9)22-8-13(17)20-6-5-16/h3-4,9H,5-8H2,1-2H3
InChIKeyLDSYHCSYDDBMDZ-UHFFFAOYSA-N
MW373.20 g/mol
LogP2.11
Rot. Bonds6

About 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate

2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate (PubChem CID 141316929) has the molecular formula C15H17BrO6 and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate.

Molecular Properties

Compound Name2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate
PubChem CID141316929
Molecular FormulaC15H17BrO6
Molecular Weight373.20 g/mol
Exact Mass372.02
IUPAC Name2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate
SMILESCOc1ccc2c(c1OCC(=O)OCCBr)COC(C)C2=O
InChIInChI=1S/C15H17BrO6/c1-9-14(18)10-3-4-12(19-2)15(11(10)7-21-9)22-8-13(17)20-6-5-16/h3-4,9H,5-8H2,1-2H3
InChIKeyLDSYHCSYDDBMDZ-UHFFFAOYSA-N
XLogP2.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate?
The IUPAC name of 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate (CID 141316929) is 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate.
What is the SMILES notation for 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate?
The canonical SMILES for 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate is COc1ccc2c(c1OCC(=O)OCCBr)COC(C)C2=O.
What is the InChIKey of 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate?
The InChIKey is LDSYHCSYDDBMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO6/c1-9-14(18)10-3-4-12(19-2)15(11(10)7-21-9)22-8-13(17)20-6-5-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate?
2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate has a molecular weight of 373.20 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-[(7-methoxy-3-methyl-4-oxo-1H-isochromen-8-yl)oxy]acetate is sourced from PubChem (CID 141316929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).