1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one

C22H23FO4 — CID 158768082

IUPAC1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H23FO4/c1-2-18(25)16-11-15(19(26)9-6-10-24)12-17-21(14-7-4-3-5-8-14)20(13-23)27-22(16)17/h3-5,7-8,11-12,20-21,24H,2,6,9-10,13H2,1H3/t20-,21+/m1/s1
InChIKeyIPMXMSRNPONJKJ-RTWAWAEBSA-N
MW370.42 g/mol
LogP4.10
Rot. Bonds8

About 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one

1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one (PubChem CID 158768082) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one
PubChem CID158768082
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Name1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H23FO4/c1-2-18(25)16-11-15(19(26)9-6-10-24)12-17-21(14-7-4-3-5-8-14)20(13-23)27-22(16)17/h3-5,7-8,11-12,20-21,24H,2,6,9-10,13H2,1H3/t20-,21+/m1/s1
InChIKeyIPMXMSRNPONJKJ-RTWAWAEBSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 152890874
1-[(2R,3R)-2-(fluoromethyl)-5-[2-[(1R,2R)-2-(2-hydroxyethyl)cyclopropyl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 158917074
4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 160911929
methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 158814227
5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
CID 160920074
(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 161223941
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 159997303
1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 158647944
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
tert-butyl 3,3-difluoro-4-[4-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 160601754

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one (CID 158768082) is 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one is CCC(=O)c1cc(C(=O)CCCO)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one?
The InChIKey is IPMXMSRNPONJKJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H23FO4/c1-2-18(25)16-11-15(19(26)9-6-10-24)12-17-21(14-7-4-3-5-8-14)20(13-23)27-22(16)17/h3-5,7-8,11-12,20-21,24H,2,6,9-10,13H2,1H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one?
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one has a molecular weight of 370.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158768082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).