[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate

C15H14BrClO5 — CID 59008154

IUPAC[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate
SMILESCOc1ccc(C2=CC(COC(=O)CCCl)OC2=O)cc1Br
InChIInChI=1S/C15H14BrClO5/c1-20-13-3-2-9(6-12(13)16)11-7-10(22-15(11)19)8-21-14(18)4-5-17/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyGRXCJYJTMUIBBF-UHFFFAOYSA-N
MW389.63 g/mol
LogP2.94
Rot. Bonds6

About [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate

[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate (PubChem CID 59008154) has the molecular formula C15H14BrClO5 and a molecular weight of 389.63 g/mol. Its IUPAC name is [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate.

Molecular Properties

Compound Name[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate
PubChem CID59008154
Molecular FormulaC15H14BrClO5
Molecular Weight389.63 g/mol
Exact Mass387.97
IUPAC Name[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate
SMILESCOc1ccc(C2=CC(COC(=O)CCCl)OC2=O)cc1Br
InChIInChI=1S/C15H14BrClO5/c1-20-13-3-2-9(6-12(13)16)11-7-10(22-15(11)19)8-21-14(18)4-5-17/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyGRXCJYJTMUIBBF-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate?
The IUPAC name of [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate (CID 59008154) is [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate.
What is the SMILES notation for [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate?
The canonical SMILES for [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate is COc1ccc(C2=CC(COC(=O)CCCl)OC2=O)cc1Br.
What is the InChIKey of [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate?
The InChIKey is GRXCJYJTMUIBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO5/c1-20-13-3-2-9(6-12(13)16)11-7-10(22-15(11)19)8-21-14(18)4-5-17/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate?
[4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate has a molecular weight of 389.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-4-methoxyphenyl)-5-oxo-2H-furan-2-yl]methyl 3-chloropropanoate is sourced from PubChem (CID 59008154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).