(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate

C19H13Cl4NO4 — CID 142436809

IUPAC(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate
SMILESCC(CCc1ccccc1)C(=O)ON1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H13Cl4NO4/c1-9(7-8-10-5-3-2-4-6-10)19(27)28-24-17(25)11-12(18(24)26)14(21)16(23)15(22)13(11)20/h2-6,9H,7-8H2,1H3
InChIKeyPZKUNBJQOCVHKA-UHFFFAOYSA-N
MW461.13 g/mol
LogP5.62
Rot. Bonds5

About (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate

(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate (PubChem CID 142436809) has the molecular formula C19H13Cl4NO4 and a molecular weight of 461.13 g/mol. Its IUPAC name is (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate
PubChem CID142436809
Molecular FormulaC19H13Cl4NO4
Molecular Weight461.13 g/mol
Exact Mass458.96
IUPAC Name(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate
SMILESCC(CCc1ccccc1)C(=O)ON1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H13Cl4NO4/c1-9(7-8-10-5-3-2-4-6-10)19(27)28-24-17(25)11-12(18(24)26)14(21)16(23)15(22)13(11)20/h2-6,9H,7-8H2,1H3
InChIKeyPZKUNBJQOCVHKA-UHFFFAOYSA-N
XLogP5.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.13
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate?
The IUPAC name of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate (CID 142436809) is (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate.
What is the SMILES notation for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate?
The canonical SMILES for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate is CC(CCc1ccccc1)C(=O)ON1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate?
The InChIKey is PZKUNBJQOCVHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl4NO4/c1-9(7-8-10-5-3-2-4-6-10)19(27)28-24-17(25)11-12(18(24)26)14(21)16(23)15(22)13(11)20/h2-6,9H,7-8H2,1H3.
What are the key properties of (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate?
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate has a molecular weight of 461.13 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 2-methyl-4-phenylbutanoate is sourced from PubChem (CID 142436809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).