1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

C19H19BrO4 — CID 147617913

IUPAC1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(Br)cc2c1O[C@H](CO)[C@H]2c1cccc(OC)c1
InChIInChI=1S/C19H19BrO4/c1-3-16(22)14-8-12(20)9-15-18(17(10-21)24-19(14)15)11-5-4-6-13(7-11)23-2/h4-9,17-18,21H,3,10H2,1-2H3/t17-,18+/m1/s1
InChIKeyGDHFJURFNQZZSH-MSOLQXFVSA-N
MW391.26 g/mol
LogP3.94
Rot. Bonds5

About 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (PubChem CID 147617913) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
PubChem CID147617913
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(Br)cc2c1O[C@H](CO)[C@H]2c1cccc(OC)c1
InChIInChI=1S/C19H19BrO4/c1-3-16(22)14-8-12(20)9-15-18(17(10-21)24-19(14)15)11-5-4-6-13(7-11)23-2/h4-9,17-18,21H,3,10H2,1-2H3/t17-,18+/m1/s1
InChIKeyGDHFJURFNQZZSH-MSOLQXFVSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-(5-bromo-2-hydroxyphenyl)-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 145978980
7-Benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 13621289
(2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 6636404
(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 18823442
5-Bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
CID 57397569
(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one
CID 71451797
(2S,3S)-2-(1,3-benzodioxol-5-yl)-6-bromo-3-hydroxy-2,3-dihydrochromen-4-one
CID 9548121
5-Bromo-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-acryloyl]-2-hydroxybenzoic acid
CID 71590027
6-Bromo-3-hydroxy-2-(4-methoxyphenyl)chroman-4-one
CID 5271534
1-[(2S,3S)-5-bromo-2-(fluoromethyl)-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 148128247
1-[2-[(2,4-Difluorophenyl)methoxy]-5-(methylidene-lambda3-bromanyl)phenyl]-4-hydroxy-5-methylhexan-1-one
CID 164115043
(2S,3R)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 49858491

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (CID 147617913) is 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is CCC(=O)c1cc(Br)cc2c1O[C@H](CO)[C@H]2c1cccc(OC)c1.
What is the InChIKey of 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The InChIKey is GDHFJURFNQZZSH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-3-16(22)14-8-12(20)9-15-18(17(10-21)24-19(14)15)11-5-4-6-13(7-11)23-2/h4-9,17-18,21H,3,10H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one has a molecular weight of 391.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is sourced from PubChem (CID 147617913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).