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

C18H14FNO4 — CID 735046

IUPAC(4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1ccc(F)cc1
InChIInChI=1S/C18H14FNO4/c19-13-7-5-12(6-8-13)11-24-16(21)9-10-20-17(22)14-3-1-2-4-15(14)18(20)23/h1-8H,9-11H2
InChIKeyTUAOTCDEZZNQDK-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.56
Rot. Bonds5

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

(4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 735046) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID735046
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name(4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1ccc(F)cc1
InChIInChI=1S/C18H14FNO4/c19-13-7-5-12(6-8-13)11-24-16(21)9-10-20-17(22)14-3-1-2-4-15(14)18(20)23/h1-8H,9-11H2
InChIKeyTUAOTCDEZZNQDK-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.56
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 (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 735046) is (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is TUAOTCDEZZNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c19-13-7-5-12(6-8-13)11-24-16(21)9-10-20-17(22)14-3-1-2-4-15(14)18(20)23/h1-8H,9-11H2.
What are the key properties of (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 327.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).