3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid

C21H14ClFN2O4 — CID 57026782

IUPAC3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCC1(c2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2Cl)C=CC=N1
InChIInChI=1S/C21H14ClFN2O4/c22-15-11-16(23)17(25-19(28)12-4-1-2-5-13(12)20(25)29)10-14(15)21(7-3-9-24-21)8-6-18(26)27/h1-5,7,9-11H,6,8H2,(H,26,27)
InChIKeyOHKDULRIOHJGOM-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid

3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid (PubChem CID 57026782) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid
PubChem CID57026782
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCC1(c2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2Cl)C=CC=N1
InChIInChI=1S/C21H14ClFN2O4/c22-15-11-16(23)17(25-19(28)12-4-1-2-5-13(12)20(25)29)10-14(15)21(7-3-9-24-21)8-6-18(26)27/h1-5,7,9-11H,6,8H2,(H,26,27)
InChIKeyOHKDULRIOHJGOM-UHFFFAOYSA-N
XLogP3.98
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid (CID 57026782) is 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid is O=C(O)CCC1(c2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2Cl)C=CC=N1.
What is the InChIKey of 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is OHKDULRIOHJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c22-15-11-16(23)17(25-19(28)12-4-1-2-5-13(12)20(25)29)10-14(15)21(7-3-9-24-21)8-6-18(26)27/h1-5,7,9-11H,6,8H2,(H,26,27).
What are the key properties of 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid?
3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 412.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57026782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).