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

C25H27FO4 — CID 158917074

IUPAC1-[(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
SMILESCCC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CCO)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1
InChIInChI=1S/C25H27FO4/c1-2-21(28)19-11-18(22(29)13-17-10-16(17)8-9-27)12-20-24(15-6-4-3-5-7-15)23(14-26)30-25(19)20/h3-7,11-12,16-17,23-24,27H,2,8-10,13-14H2,1H3/t16-,17+,23-,24+/m0/s1
InChIKeyJHIZBLGQBSXMQS-JSMQRPJFSA-N
MW410.49 g/mol
LogP4.73
Rot. Bonds9

About 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

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 (PubChem CID 158917074) has the molecular formula C25H27FO4 and a molecular weight of 410.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158917074
Molecular FormulaC25H27FO4
Molecular Weight410.49 g/mol
Exact Mass410.19
IUPAC Name1-[(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
SMILESCCC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CCO)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1
InChIInChI=1S/C25H27FO4/c1-2-21(28)19-11-18(22(29)13-17-10-16(17)8-9-27)12-20-24(15-6-4-3-5-7-15)23(14-26)30-25(19)20/h3-7,11-12,16-17,23-24,27H,2,8-10,13-14H2,1H3/t16-,17+,23-,24+/m0/s1
InChIKeyJHIZBLGQBSXMQS-JSMQRPJFSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.73
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]-4-hydroxybutan-1-one
CID 158768082
(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
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 152890874
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
(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
(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)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
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
5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
CID 160920074
(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
5-N-[2-(2,2-dihydroxythian-4-yl)ethyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CCO)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JHIZBLGQBSXMQS-JSMQRPJFSA-N. The full InChI is InChI=1S/C25H27FO4/c1-2-21(28)19-11-18(22(29)13-17-10-16(17)8-9-27)12-20-24(15-6-4-3-5-7-15)23(14-26)30-25(19)20/h3-7,11-12,16-17,23-24,27H,2,8-10,13-14H2,1H3/t16-,17+,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.49 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).