(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H21NO4 — CID 40597670

IUPAC(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C25H21NO4/c1-16-9-8-14-22(17(16)2)30-25(29)21(15-18-10-4-3-5-11-18)26-23(27)19-12-6-7-13-20(19)24(26)28/h3-14,21H,15H2,1-2H3/t21-/m0/s1
InChIKeyWJMNJVMCRNAPJY-NRFANRHFSA-N
MW399.45 g/mol
LogP4.12
Rot. Bonds5

About (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 40597670) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID40597670
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C25H21NO4/c1-16-9-8-14-22(17(16)2)30-25(29)21(15-18-10-4-3-5-11-18)26-23(27)19-12-6-7-13-20(19)24(26)28/h3-14,21H,15H2,1-2H3/t21-/m0/s1
InChIKeyWJMNJVMCRNAPJY-NRFANRHFSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 7439321
(2,3-dimethylphenyl) (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 18555337
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
(2,3-dimethylphenyl) (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124718041
(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
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 40597670) is (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is WJMNJVMCRNAPJY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21NO4/c1-16-9-8-14-22(17(16)2)30-25(29)21(15-18-10-4-3-5-11-18)26-23(27)19-12-6-7-13-20(19)24(26)28/h3-14,21H,15H2,1-2H3/t21-/m0/s1.
What are the key properties of (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 399.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 40597670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).