(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C24H16N2O4 — CID 22771068

IUPAC(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#Cc1ccccc1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H16N2O4/c25-15-17-10-4-7-13-21(17)30-24(29)20(14-16-8-2-1-3-9-16)26-22(27)18-11-5-6-12-19(18)23(26)28/h1-13,20H,14H2/t20-/m1/s1
InChIKeyOAAZJMBBJLCNOJ-HXUWFJFHSA-N
MW396.40 g/mol
LogP3.37
Rot. Bonds5

About (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 22771068) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID22771068
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#Cc1ccccc1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H16N2O4/c25-15-17-10-4-7-13-21(17)30-24(29)20(14-16-8-2-1-3-9-16)26-22(27)18-11-5-6-12-19(18)23(26)28/h1-13,20H,14H2/t20-/m1/s1
InChIKeyOAAZJMBBJLCNOJ-HXUWFJFHSA-N
XLogP3.37
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2443492
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2409384
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 22771068) is (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is N#Cc1ccccc1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is OAAZJMBBJLCNOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H16N2O4/c25-15-17-10-4-7-13-21(17)30-24(29)20(14-16-8-2-1-3-9-16)26-22(27)18-11-5-6-12-19(18)23(26)28/h1-13,20H,14H2/t20-/m1/s1.
What are the key properties of (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 396.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 22771068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).