methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

C19H14BrFO5 — CID 979632

IUPACmethyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C19H14BrFO5/c1-10-18(19(23)24-2)13-7-17(14(20)8-16(13)26-10)25-9-15(22)11-3-5-12(21)6-4-11/h3-8H,9H2,1-2H3
InChIKeyREFBBTVJOHESOS-UHFFFAOYSA-N
MW421.22 g/mol
LogP4.69
Rot. Bonds5

About methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979632) has the molecular formula C19H14BrFO5 and a molecular weight of 421.22 g/mol. Its IUPAC name is methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979632
Molecular FormulaC19H14BrFO5
Molecular Weight421.22 g/mol
Exact Mass420.00
IUPAC Namemethyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C19H14BrFO5/c1-10-18(19(23)24-2)13-7-17(14(20)8-16(13)26-10)25-9-15(22)11-3-5-12(21)6-4-11/h3-8H,9H2,1-2H3
InChIKeyREFBBTVJOHESOS-UHFFFAOYSA-N
XLogP4.69
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 979632) is methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is REFBBTVJOHESOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFO5/c1-10-18(19(23)24-2)13-7-17(14(20)8-16(13)26-10)25-9-15(22)11-3-5-12(21)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate?
methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 421.22 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).