[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

C17H15BrO4 — CID 162666222

IUPAC[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C17H15BrO4/c1-10(19)21-9-15-14-8-12(18)4-7-16(14)22-17(15)11-2-5-13(20)6-3-11/h2-8,15,17,20H,9H2,1H3/t15-,17+/m0/s1
InChIKeyVHFGHBKLLWTICR-DOTOQJQBSA-N
MW363.21 g/mol
LogP3.94
Rot. Bonds3

About [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (PubChem CID 162666222) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
PubChem CID162666222
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C17H15BrO4/c1-10(19)21-9-15-14-8-12(18)4-7-16(14)22-17(15)11-2-5-13(20)6-3-11/h2-8,15,17,20H,9H2,1H3/t15-,17+/m0/s1
InChIKeyVHFGHBKLLWTICR-DOTOQJQBSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162662253
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 162669768
(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
CID 71568462
4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 71568463
5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162661422
[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 162663528
2-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-6-methoxyphenol
CID 162663926
5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162664525
4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162665434
[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 162666266
tert-butyl (E)-3-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162667505
2-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-6-methoxyphenol
CID 162668561

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The IUPAC name of [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (CID 162666222) is [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is CC(=O)OC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The InChIKey is VHFGHBKLLWTICR-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-10(19)21-9-15-14-8-12(18)4-7-16(14)22-17(15)11-2-5-13(20)6-3-11/h2-8,15,17,20H,9H2,1H3/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
[(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate has a molecular weight of 363.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-bromo-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is sourced from PubChem (CID 162666222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).