ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate

C20H19NO4 — CID 22767614

IUPACethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-3-15(20(24)25-4-2)13-9-11-14(12-10-13)21-18(22)16-7-5-6-8-17(16)19(21)23/h5-12,15H,3-4H2,1-2H3
InChIKeyWIFMMBZXMBRQAS-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate

ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate (PubChem CID 22767614) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate
PubChem CID22767614
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-3-15(20(24)25-4-2)13-9-11-14(12-10-13)21-18(22)16-7-5-6-8-17(16)19(21)23/h5-12,15H,3-4H2,1-2H3
InChIKeyWIFMMBZXMBRQAS-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate?
The IUPAC name of ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate (CID 22767614) is ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate is CCOC(=O)C(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate?
The InChIKey is WIFMMBZXMBRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-15(20(24)25-4-2)13-9-11-14(12-10-13)21-18(22)16-7-5-6-8-17(16)19(21)23/h5-12,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate?
ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate has a molecular weight of 337.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate is sourced from PubChem (CID 22767614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).