2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

C13H11ClFNO4 — CID 110458270

IUPAC2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C13H11ClFNO4/c14-9-4-7(1-2-10(9)15)3-8-5-11(17)16(13(8)20)6-12(18)19/h1-2,4,8H,3,5-6H2,(H,18,19)
InChIKeyQOHIPTLDERQAAT-UHFFFAOYSA-N
MW299.69 g/mol
LogP1.48
Rot. Bonds4

About 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458270) has the molecular formula C13H11ClFNO4 and a molecular weight of 299.69 g/mol. Its IUPAC name is 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458270
Molecular FormulaC13H11ClFNO4
Molecular Weight299.69 g/mol
Exact Mass299.04
IUPAC Name2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C13H11ClFNO4/c14-9-4-7(1-2-10(9)15)3-8-5-11(17)16(13(8)20)6-12(18)19/h1-2,4,8H,3,5-6H2,(H,18,19)
InChIKeyQOHIPTLDERQAAT-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458270) is 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)CC(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is QOHIPTLDERQAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4/c14-9-4-7(1-2-10(9)15)3-8-5-11(17)16(13(8)20)6-12(18)19/h1-2,4,8H,3,5-6H2,(H,18,19).
What are the key properties of 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 299.69 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).