2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C23H14Cl4N2O4 — CID 12988612

IUPAC2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C23H14Cl4N2O4/c24-17-7-12(8-19(30)14-9-18(28-10-14)20(31)23(25,26)27)5-6-13(17)11-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-7,9-10,28H,8,11H2
InChIKeyVWUPFRUFYBGIAP-UHFFFAOYSA-N
MW524.19 g/mol
LogP5.44
Rot. Bonds6

About 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 12988612) has the molecular formula C23H14Cl4N2O4 and a molecular weight of 524.19 g/mol. Its IUPAC name is 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID12988612
Molecular FormulaC23H14Cl4N2O4
Molecular Weight524.19 g/mol
Exact Mass521.97
IUPAC Name2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C23H14Cl4N2O4/c24-17-7-12(8-19(30)14-9-18(28-10-14)20(31)23(25,26)27)5-6-13(17)11-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-7,9-10,28H,8,11H2
InChIKeyVWUPFRUFYBGIAP-UHFFFAOYSA-N
XLogP5.44
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 12988612) is 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is O=C(Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is VWUPFRUFYBGIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl4N2O4/c24-17-7-12(8-19(30)14-9-18(28-10-14)20(31)23(25,26)27)5-6-13(17)11-29-21(32)15-3-1-2-4-16(15)22(29)33/h1-7,9-10,28H,8,11H2.
What are the key properties of 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 524.19 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 12988612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).