pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate

C22H23NO5 — CID 7672790

IUPACpentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
SMILESCCCCCOC(=O)[C@H](C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-3-4-7-14-27-22(26)15(2)28-17-12-10-16(11-13-17)23-20(24)18-8-5-6-9-19(18)21(23)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3/t15-/m0/s1
InChIKeyJYPWHWNYJQOZIK-HNNXBMFYSA-N
MW381.43 g/mol
LogP3.99
Rot. Bonds8

About pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate

pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate (PubChem CID 7672790) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
PubChem CID7672790
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namepentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
SMILESCCCCCOC(=O)[C@H](C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-3-4-7-14-27-22(26)15(2)28-17-12-10-16(11-13-17)23-20(24)18-8-5-6-9-19(18)21(23)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3/t15-/m0/s1
InChIKeyJYPWHWNYJQOZIK-HNNXBMFYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-(3-ethylphenoxy)propanoate
CID 53267142
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
CID 70399411
pentyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4229182
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate?
The IUPAC name of pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate (CID 7672790) is pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate.
What is the SMILES notation for pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate?
The canonical SMILES for pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate is CCCCCOC(=O)[C@H](C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate?
The InChIKey is JYPWHWNYJQOZIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-4-7-14-27-22(26)15(2)28-17-12-10-16(11-13-17)23-20(24)18-8-5-6-9-19(18)21(23)25/h5-6,8-13,15H,3-4,7,14H2,1-2H3/t15-/m0/s1.
What are the key properties of pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate?
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate has a molecular weight of 381.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate is sourced from PubChem (CID 7672790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).