Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate

C24H19NO5 — CID 1726514

IUPACpropyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChIInChI=1S/C24H19NO5/c1-2-14-29-24(28)16-8-13-20-21(15-16)23(27)25(22(20)26)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-13,15H,2,14H2,1H3
InChIKeyPWGJSHFRDVKCOX-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.70
Rot. Bonds7

About Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate

Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate (PubChem CID 1726514) has the molecular formula C24H19NO5 and a molecular weight of 401.40 g/mol. Its IUPAC name is propyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound NamePropyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate
PubChem CID1726514
Molecular FormulaC24H19NO5
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Namepropyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
SMILESCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChIInChI=1S/C24H19NO5/c1-2-14-29-24(28)16-8-13-20-21(15-16)23(27)25(22(20)26)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-13,15H,2,14H2,1H3
InChIKeyPWGJSHFRDVKCOX-UHFFFAOYSA-N
XLogP4.70
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity636

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.70
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
Tert-Butyl 2-[[4-[ethanoyl(Methyl)amino]phenoxy]methyl]-5-(Trifluoromethyl)benzoate
CID 91827511
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
2-(4-Bromophenyl)-2-oxoethyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate
CID 1719649
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
4-(2,5-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
2-[2-(Acetyloxy)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid
CID 540689
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24793793
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
2-(3-(4-Nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 1365686

Frequently Asked Questions

What is the IUPAC name of Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate?
The IUPAC name of Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate (CID 1726514) is propyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate.
What is the SMILES notation for Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate?
The canonical SMILES for Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate is CCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4.
What is the InChIKey of Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate?
The InChIKey is PWGJSHFRDVKCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-2-14-29-24(28)16-8-13-20-21(15-16)23(27)25(22(20)26)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-13,15H,2,14H2,1H3.
What are the key properties of Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate?
Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate has a molecular weight of 401.40 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate is sourced from PubChem (CID 1726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).