butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate

C20H19NO4 — CID 54518585

IUPACbutan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate
SMILESCCC(C)OC(=O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-3-13(2)25-18(22)12-14-8-10-15(11-9-14)21-19(23)16-6-4-5-7-17(16)20(21)24/h4-11,13H,3,12H2,1-2H3
InChIKeyYODKBPGIPRWOLO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.37
Rot. Bonds5

About butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate

butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate (PubChem CID 54518585) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate
PubChem CID54518585
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebutan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate
SMILESCCC(C)OC(=O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO4/c1-3-13(2)25-18(22)12-14-8-10-15(11-9-14)21-19(23)16-6-4-5-7-17(16)20(21)24/h4-11,13H,3,12H2,1-2H3
InChIKeyYODKBPGIPRWOLO-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-(4-aminophenyl)acetate
CID 43830814
2-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
CID 67900422
2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343473
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491232
ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate
CID 91242404
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate?
The IUPAC name of butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate (CID 54518585) is butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate.
What is the SMILES notation for butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate?
The canonical SMILES for butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate is CCC(C)OC(=O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate?
The InChIKey is YODKBPGIPRWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-13(2)25-18(22)12-14-8-10-15(11-9-14)21-19(23)16-6-4-5-7-17(16)20(21)24/h4-11,13H,3,12H2,1-2H3.
What are the key properties of butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate?
butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate has a molecular weight of 337.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 54518585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).