(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C17H12FNO4 — CID 891016

IUPAC(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H12FNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyNKAXHEAASBJZND-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.42
Rot. Bonds4

About (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 891016) has the molecular formula C17H12FNO4 and a molecular weight of 313.28 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID891016
Molecular FormulaC17H12FNO4
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H12FNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyNKAXHEAASBJZND-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.42
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 (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 891016) is (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NKAXHEAASBJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2.
What are the key properties of (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 313.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 891016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).