ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate

C33H28BrNO4 — CID 11734575

IUPACethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(c2ccccc2)c2ccccc2)C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C33H28BrNO4/c1-3-39-32(38)33(28(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29(25-16-18-26(34)19-17-25)35(31(37)30(33)36)27-20-14-22(2)15-21-27/h4-21,28-29H,3H2,1-2H3
InChIKeySIDOHQFDUJUXIR-UHFFFAOYSA-N
MW582.49 g/mol
LogP6.80
Rot. Bonds7

About ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate

ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 11734575) has the molecular formula C33H28BrNO4 and a molecular weight of 582.49 g/mol. Its IUPAC name is ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID11734575
Molecular FormulaC33H28BrNO4
Molecular Weight582.49 g/mol
Exact Mass581.12
IUPAC Nameethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(c2ccccc2)c2ccccc2)C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C33H28BrNO4/c1-3-39-32(38)33(28(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29(25-16-18-26(34)19-17-25)35(31(37)30(33)36)27-20-14-22(2)15-21-27/h4-21,28-29H,3H2,1-2H3
InChIKeySIDOHQFDUJUXIR-UHFFFAOYSA-N
XLogP6.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid
CID 27046989
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
CID 11719618
diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
CID 12062650
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
ethyl 2-(4-methylphenyl)-6-oxo-1,3-diphenyl-2H-pyrimidine-4-carboxylate
CID 102408060
ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
CID 44519591

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate (CID 11734575) is ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1(C(c2ccccc2)c2ccccc2)C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is SIDOHQFDUJUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrNO4/c1-3-39-32(38)33(28(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29(25-16-18-26(34)19-17-25)35(31(37)30(33)36)27-20-14-22(2)15-21-27/h4-21,28-29H,3H2,1-2H3.
What are the key properties of ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate?
ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 582.49 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzhydryl-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11734575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).