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

C19H17NO5 — CID 763397

IUPACpropan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C)cc3C2=O)cc1
InChIInChI=1S/C19H17NO5/c1-11(2)25-19(23)12-4-9-15-16(10-12)18(22)20(17(15)21)13-5-7-14(24-3)8-6-13/h4-11H,1-3H3
InChIKeyHJEYQDRHIAUPLL-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.06
Rot. Bonds4

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

propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 763397) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID763397
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namepropan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C)cc3C2=O)cc1
InChIInChI=1S/C19H17NO5/c1-11(2)25-19(23)12-4-9-15-16(10-12)18(22)20(17(15)21)13-5-7-14(24-3)8-6-13/h4-11H,1-3H3
InChIKeyHJEYQDRHIAUPLL-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
1-Allyl-2-(3-methoxyphenyl)-3-oxo-4-isoindolinecarboxylic acid
CID 2943611
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
4-(2,5-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
2-(2-Acetoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 540689
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
7-{[4-(4-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-propylisoindolin-1-one
CID 16193482
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
2-(3-(4-Nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 1365686
2-[2-(acetyloxy)-5-methylphenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 869759

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 763397) is propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C)cc3C2=O)cc1.
What is the InChIKey of propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HJEYQDRHIAUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11(2)25-19(23)12-4-9-15-16(10-12)18(22)20(17(15)21)13-5-7-14(24-3)8-6-13/h4-11H,1-3H3.
What are the key properties of propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 763397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).