propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate

C24H19NO4 — CID 168517843

IUPACpropan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H19NO4/c1-15(2)29-24(28)18-9-7-16(8-10-18)17-11-13-19(14-12-17)25-22(26)20-5-3-4-6-21(20)23(25)27/h3-15H,1-2H3
InChIKeyPOCCGWDZMAIAIY-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.72
Rot. Bonds4

About propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate

propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate (PubChem CID 168517843) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
PubChem CID168517843
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Namepropan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H19NO4/c1-15(2)29-24(28)18-9-7-16(8-10-18)17-11-13-19(14-12-17)25-22(26)20-5-3-4-6-21(20)23(25)27/h3-15H,1-2H3
InChIKeyPOCCGWDZMAIAIY-UHFFFAOYSA-N
XLogP4.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
propan-2-yl 4-(2-methylphenyl)benzoate
CID 139781479
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418362
propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
4-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N,N-dimethylbenzamide
CID 168516849
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
propan-2-yl 4-(2-carbamoylphenyl)benzoate
CID 70179260
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate (CID 168517843) is propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate?
The InChIKey is POCCGWDZMAIAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-15(2)29-24(28)18-9-7-16(8-10-18)17-11-13-19(14-12-17)25-22(26)20-5-3-4-6-21(20)23(25)27/h3-15H,1-2H3.
What are the key properties of propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate?
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate is sourced from PubChem (CID 168517843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).