5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one

C25H31NO3 — CID 160920074

IUPAC5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCCN(C)C)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C25H31NO3/c1-5-22(27)20-15-19(23(28)13-9-10-14-26(3)4)16-21-24(17(2)29-25(20)21)18-11-7-6-8-12-18/h6-8,11-12,15-17,24H,5,9-10,13-14H2,1-4H3/t17-,24+/m1/s1
InChIKeySRXJJNJDCRJQOI-OSPHWJPCSA-N
MW393.53 g/mol
LogP5.11
Rot. Bonds9

About 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one

5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one (PubChem CID 160920074) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
PubChem CID160920074
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCCN(C)C)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C25H31NO3/c1-5-22(27)20-15-19(23(28)13-9-10-14-26(3)4)16-21-24(17(2)29-25(20)21)18-11-7-6-8-12-18/h6-8,11-12,15-17,24H,5,9-10,13-14H2,1-4H3/t17-,24+/m1/s1
InChIKeySRXJJNJDCRJQOI-OSPHWJPCSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 152890874
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
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
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
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 159267683
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2R,3S)-5-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379763
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 145379734

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one?
The IUPAC name of 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one (CID 160920074) is 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one.
What is the SMILES notation for 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one?
The canonical SMILES for 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one is CCC(=O)c1cc(C(=O)CCCCN(C)C)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one?
The InChIKey is SRXJJNJDCRJQOI-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-22(27)20-15-19(23(28)13-9-10-14-26(3)4)16-21-24(17(2)29-25(20)21)18-11-7-6-8-12-18/h6-8,11-12,15-17,24H,5,9-10,13-14H2,1-4H3/t17-,24+/m1/s1.
What are the key properties of 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one?
5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one has a molecular weight of 393.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one is sourced from PubChem (CID 160920074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).