3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate

C21H21NO4 — CID 110495074

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-15-7-9-16(10-8-15)11-12-19(23)26-14-4-13-22-20(24)17-5-2-3-6-18(17)21(22)25/h2-3,5-10H,4,11-14H2,1H3
InChIKeyVRVOTLVOCMPPEZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.16
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate

3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate (PubChem CID 110495074) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
PubChem CID110495074
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-15-7-9-16(10-8-15)11-12-19(23)26-14-4-13-22-20(24)17-5-2-3-6-18(17)21(22)25/h2-3,5-10H,4,11-14H2,1H3
InChIKeyVRVOTLVOCMPPEZ-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 35714370
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate (CID 110495074) is 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate is Cc1ccc(CCC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate?
The InChIKey is VRVOTLVOCMPPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-15-7-9-16(10-8-15)11-12-19(23)26-14-4-13-22-20(24)17-5-2-3-6-18(17)21(22)25/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate?
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate has a molecular weight of 351.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 110495074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).