propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C19H17NO5 — CID 2322843

IUPACpropyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C19H17NO5/c1-3-10-25-19(23)12-4-9-15-16(11-12)18(22)20(17(15)21)13-5-7-14(24-2)8-6-13/h4-9,11H,3,10H2,1-2H3
InChIKeyJBNITEPWZKGEBR-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.06
Rot. Bonds5

About propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2322843) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepropyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2322843
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namepropyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C19H17NO5/c1-3-10-25-19(23)12-4-9-15-16(11-12)18(22)20(17(15)21)13-5-7-14(24-2)8-6-13/h4-9,11H,3,10H2,1-2H3
InChIKeyJBNITEPWZKGEBR-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 4167760
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2322843) is propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O.
What is the InChIKey of propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JBNITEPWZKGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-3-10-25-19(23)12-4-9-15-16(11-12)18(22)20(17(15)21)13-5-7-14(24-2)8-6-13/h4-9,11H,3,10H2,1-2H3.
What are the key properties of propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2322843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).