(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride

C24H26ClNO5 — CID 142951226

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride
SMILESCC(C)c1ccccc1C(=O)Cl.CC(C)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H15NO4.C10H11ClO/c1-9(2)10-5-3-4-6-11(10)14(18)19-15-12(16)7-8-13(15)17;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,9H,7-8H2,1-2H3;3-7H,1-2H3
InChIKeyIKLSZWPBKNZPBA-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.22
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride

(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride (PubChem CID 142951226) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride
PubChem CID142951226
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride
SMILESCC(C)c1ccccc1C(=O)Cl.CC(C)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H15NO4.C10H11ClO/c1-9(2)10-5-3-4-6-11(10)14(18)19-15-12(16)7-8-13(15)17;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,9H,7-8H2,1-2H3;3-7H,1-2H3
InChIKeyIKLSZWPBKNZPBA-UHFFFAOYSA-N
XLogP5.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropyl)benzoate
CID 166873105
(2,5-dioxopyrrolidin-1-yl) 2-(2-propan-2-ylphenyl)sulfanylacetate
CID 155271019
(2,5-dioxopyrrolidin-1-yl) 2,6-dimethylpyridine-3-carboxylate
CID 11334130
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
CID 170936738
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate
CID 122221270
2-(2-methylpentan-3-yl)benzoyl chloride
CID 54322055
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
N,2-di(propan-2-yl)benzamide
CID 14972595

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride (CID 142951226) is (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride is CC(C)c1ccccc1C(=O)Cl.CC(C)c1ccccc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride?
The InChIKey is IKLSZWPBKNZPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4.C10H11ClO/c1-9(2)10-5-3-4-6-11(10)14(18)19-15-12(16)7-8-13(15)17;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,9H,7-8H2,1-2H3;3-7H,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride?
(2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride has a molecular weight of 443.93 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-propan-2-ylbenzoate;2-propan-2-ylbenzoyl chloride is sourced from PubChem (CID 142951226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).