(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C20H19NO4 — CID 8908855

IUPAC(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19NO4/c1-13(2)14-6-5-7-15(12-14)25-18(22)10-11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-9,12-13H,10-11H2,1-2H3
InChIKeyDCUJNWMKSUIDKR-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.40
Rot. Bonds5

About (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8908855) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8908855
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H19NO4/c1-13(2)14-6-5-7-15(12-14)25-18(22)10-11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-9,12-13H,10-11H2,1-2H3
InChIKeyDCUJNWMKSUIDKR-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 8908855) is (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(C)c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DCUJNWMKSUIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13(2)14-6-5-7-15(12-14)25-18(22)10-11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 337.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8908855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).