1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C19H17NO4 — CID 6461032

IUPAC1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-13(14-7-3-2-4-8-14)24-17(21)11-12-20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,13H,11-12H2,1H3
InChIKeyXKIZHZXOPAMFAN-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.98
Rot. Bonds5

About 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 6461032) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID6461032
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-13(14-7-3-2-4-8-14)24-17(21)11-12-20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,13H,11-12H2,1H3
InChIKeyXKIZHZXOPAMFAN-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 6461032) is 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XKIZHZXOPAMFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13(14-7-3-2-4-8-14)24-17(21)11-12-20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,13H,11-12H2,1H3.
What are the key properties of 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 6461032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).