(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H21NO5 — CID 2789121

IUPAC(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-4-18(24)14-9-11-15(12-10-14)28-22(27)19(13(2)3)23-20(25)16-7-5-6-8-17(16)21(23)26/h5-13,19H,4H2,1-3H3
InChIKeyWFTYRFUGVNAJCA-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.51
Rot. Bonds6

About (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 2789121) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID2789121
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-4-18(24)14-9-11-15(12-10-14)28-22(27)19(13(2)3)23-20(25)16-7-5-6-8-17(16)21(23)26/h5-13,19H,4H2,1-3H3
InChIKeyWFTYRFUGVNAJCA-UHFFFAOYSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.51
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'}

Analyze (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 19170258
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 2789121) is (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CCC(=O)c1ccc(OC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is WFTYRFUGVNAJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-18(24)14-9-11-15(12-10-14)28-22(27)19(13(2)3)23-20(25)16-7-5-6-8-17(16)21(23)26/h5-13,19H,4H2,1-3H3.
What are the key properties of (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 379.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 2789121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).