(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H20ClNO4 — CID 18272285

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C21H20ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-21(26)14-4-6-15(7-5-14)23-19(24)8-9-20(23)25/h4-7,10-12H,8-9H2,1-3H3
InChIKeyHSEUIMYNFYGSNM-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.64
Rot. Bonds4

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 18272285) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID18272285
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C21H20ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-21(26)14-4-6-15(7-5-14)23-19(24)8-9-20(23)25/h4-7,10-12H,8-9H2,1-3H3
InChIKeyHSEUIMYNFYGSNM-UHFFFAOYSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 18280867
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 35342822
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 18272285) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is HSEUIMYNFYGSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-21(26)14-4-6-15(7-5-14)23-19(24)8-9-20(23)25/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 385.85 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 18272285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).