2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione

C24H19NO4 — CID 166441785

IUPAC2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
SMILESO=C(COc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4/c26-22(16-29-18-11-5-2-6-12-18)21(15-17-9-3-1-4-10-17)25-23(27)19-13-7-8-14-20(19)24(25)28/h1-14,21H,15-16H2/t21-/m0/s1
InChIKeyBJFAVYDZSQWGMY-NRFANRHFSA-N
MW385.42 g/mol
LogP3.54
Rot. Bonds7

About 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione

2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione (PubChem CID 166441785) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
PubChem CID166441785
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
SMILESO=C(COc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4/c26-22(16-29-18-11-5-2-6-12-18)21(15-17-9-3-1-4-10-17)25-23(27)19-13-7-8-14-20(19)24(25)28/h1-14,21H,15-16H2/t21-/m0/s1
InChIKeyBJFAVYDZSQWGMY-NRFANRHFSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
2-[3-(2-allylphenoxy)-2-hydroxypropyl]-1H-isoindole-1,3(2H)-dione
CID 2916180
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815658
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
2-(Biphenyl-4-yloxymethyl)-5-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentanoic acid hydroxyamide
CID 18173222
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
N-(2-Hydroxy-3-(O-tolyloxy)propyl)phthalimide
CID 609287

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione (CID 166441785) is 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione is O=C(COc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is BJFAVYDZSQWGMY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19NO4/c26-22(16-29-18-11-5-2-6-12-18)21(15-17-9-3-1-4-10-17)25-23(27)19-13-7-8-14-20(19)24(25)28/h1-14,21H,15-16H2/t21-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione?
2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 385.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 166441785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).