4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid

C20H19NO5 — CID 11725612

IUPAC4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO5/c22-18(23)6-3-13-26-15-9-7-14(8-10-15)11-12-21-19(24)16-4-1-2-5-17(16)20(21)25/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,23)
InChIKeyCSZCXZOWWYGHQG-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.77
Rot. Bonds8

About 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid

4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid (PubChem CID 11725612) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
PubChem CID11725612
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO5/c22-18(23)6-3-13-26-15-9-7-14(8-10-15)11-12-21-19(24)16-4-1-2-5-17(16)20(21)25/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,23)
InChIKeyCSZCXZOWWYGHQG-UHFFFAOYSA-N
XLogP2.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid (CID 11725612) is 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid?
The InChIKey is CSZCXZOWWYGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c22-18(23)6-3-13-26-15-9-7-14(8-10-15)11-12-21-19(24)16-4-1-2-5-17(16)20(21)25/h1-2,4-5,7-10H,3,6,11-13H2,(H,22,23).
What are the key properties of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid?
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 11725612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).