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

C29H21NO5 — CID 2364921

IUPAC(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1cccc(Oc2ccccc2)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H21NO5/c31-27-24-16-7-8-17-25(24)28(32)30(27)26(18-20-10-3-1-4-11-20)29(33)35-23-15-9-14-22(19-23)34-21-12-5-2-6-13-21/h1-17,19,26H,18H2/t26-/m0/s1
InChIKeyUYQKIACALHMWCF-SANMLTNESA-N
MW463.49 g/mol
LogP5.29
Rot. Bonds7

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

(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2364921) has the molecular formula C29H21NO5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2364921
Molecular FormulaC29H21NO5
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1cccc(Oc2ccccc2)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H21NO5/c31-27-24-16-7-8-17-25(24)28(32)30(27)26(18-20-10-3-1-4-11-20)29(33)35-23-15-9-14-22(19-23)34-21-12-5-2-6-13-21/h1-17,19,26H,18H2/t26-/m0/s1
InChIKeyUYQKIACALHMWCF-SANMLTNESA-N
XLogP5.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.29
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

(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 166441785
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2869917
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
(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 (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2364921) is (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(Oc1cccc(Oc2ccccc2)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is UYQKIACALHMWCF-SANMLTNESA-N. The full InChI is InChI=1S/C29H21NO5/c31-27-24-16-7-8-17-25(24)28(32)30(27)26(18-20-10-3-1-4-11-20)29(33)35-23-15-9-14-22(19-23)34-21-12-5-2-6-13-21/h1-17,19,26H,18H2/t26-/m0/s1.
What are the key properties of (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 463.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2364921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).