ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate

C17H15BrO3 — CID 71519814

IUPACethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@@H]1Oc2cc(Br)ccc2[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-2-20-17(19)16-15(11-6-4-3-5-7-11)13-9-8-12(18)10-14(13)21-16/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyHGUHUUFBDLPMEA-HZPDHXFCSA-N
MW347.21 g/mol
LogP3.91
Rot. Bonds3

About ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 71519814) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID71519814
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Nameethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@@H]1Oc2cc(Br)ccc2[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-2-20-17(19)16-15(11-6-4-3-5-7-11)13-9-8-12(18)10-14(13)21-16/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1
InChIKeyHGUHUUFBDLPMEA-HZPDHXFCSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-5-methyl-3-phenyl-2,3-dihydrofuran-2-carboxylate
CID 102486020
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate
CID 25213430

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 71519814) is ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)[C@@H]1Oc2cc(Br)ccc2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is HGUHUUFBDLPMEA-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-2-20-17(19)16-15(11-6-4-3-5-7-11)13-9-8-12(18)10-14(13)21-16/h3-10,15-16H,2H2,1H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 347.21 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71519814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).