(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C23H16BrNO4 — CID 1308345

IUPAC(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16BrNO4/c24-16-10-12-17(13-11-16)29-23(28)20(14-15-6-2-1-3-7-15)25-21(26)18-8-4-5-9-19(18)22(25)27/h1-13,20H,14H2/t20-/m1/s1
InChIKeyFNIHSYADRZYSBM-HXUWFJFHSA-N
MW450.29 g/mol
LogP4.26
Rot. Bonds5

About (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 1308345) has the molecular formula C23H16BrNO4 and a molecular weight of 450.29 g/mol. Its IUPAC name is (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID1308345
Molecular FormulaC23H16BrNO4
Molecular Weight450.29 g/mol
Exact Mass449.03
IUPAC Name(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16BrNO4/c24-16-10-12-17(13-11-16)29-23(28)20(14-15-6-2-1-3-7-15)25-21(26)18-8-4-5-9-19(18)22(25)27/h1-13,20H,14H2/t20-/m1/s1
InChIKeyFNIHSYADRZYSBM-HXUWFJFHSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.26
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

(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(4-bromophenyl) (2S)-2-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 99863849
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
(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 (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 1308345) is (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(Oc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is FNIHSYADRZYSBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16BrNO4/c24-16-10-12-17(13-11-16)29-23(28)20(14-15-6-2-1-3-7-15)25-21(26)18-8-4-5-9-19(18)22(25)27/h1-13,20H,14H2/t20-/m1/s1.
What are the key properties of (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 450.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 1308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).