(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C19H17NO4 — CID 723971

IUPAC(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyIAJUAVJMBGIKEG-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.90
Rot. Bonds4

About (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 723971) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID723971
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyIAJUAVJMBGIKEG-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate 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

N-(4-methoxybenzyl)phthalimide
CID 519849
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
2-[2-(3-methylphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 973136
2-(2-(4-Fluorophenoxy)ethyl)isoindoline-1,3-dione
CID 2230352
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 723971) is (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is IAJUAVJMBGIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).