ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate

C22H21BrO6 — CID 2919964

IUPACethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC(C(=O)OCC)c3ccccc3)cc12
InChIInChI=1S/C22H21BrO6/c1-4-26-21(24)19-13(3)28-17-12-16(23)18(11-15(17)19)29-20(22(25)27-5-2)14-9-7-6-8-10-14/h6-12,20H,4-5H2,1-3H3
InChIKeyDVDGEAVPECVRKE-UHFFFAOYSA-N
MW461.31 g/mol
LogP5.36
Rot. Bonds7

About ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2919964) has the molecular formula C22H21BrO6 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2919964
Molecular FormulaC22H21BrO6
Molecular Weight461.31 g/mol
Exact Mass460.05
IUPAC Nameethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC(C(=O)OCC)c3ccccc3)cc12
InChIInChI=1S/C22H21BrO6/c1-4-26-21(24)19-13(3)28-17-12-16(23)18(11-15(17)19)29-20(22(25)27-5-2)14-9-7-6-8-10-14/h6-12,20H,4-5H2,1-3H3
InChIKeyDVDGEAVPECVRKE-UHFFFAOYSA-N
XLogP5.36
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 2919964) is ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(OC(C(=O)OCC)c3ccccc3)cc12.
What is the InChIKey of ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is DVDGEAVPECVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO6/c1-4-26-21(24)19-13(3)28-17-12-16(23)18(11-15(17)19)29-20(22(25)27-5-2)14-9-7-6-8-10-14/h6-12,20H,4-5H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).