1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione

C21H20ClNO3 — CID 110607653

IUPAC1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1C(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C21H20ClNO3/c22-17-10-5-4-9-16(17)19(24)12-13-20(25)23-14-6-11-18(23)21(26)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2
InChIKeyQEZAHHQHFXKQEW-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.18
Rot. Bonds6

About 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione

1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione (PubChem CID 110607653) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
PubChem CID110607653
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1C(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C21H20ClNO3/c22-17-10-5-4-9-16(17)19(24)12-13-20(25)23-14-6-11-18(23)21(26)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2
InChIKeyQEZAHHQHFXKQEW-UHFFFAOYSA-N
XLogP4.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068
(2-benzoylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110394860
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
[1-(2-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357641
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625753

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione?
The IUPAC name of 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione (CID 110607653) is 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCCC1C(=O)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione?
The InChIKey is QEZAHHQHFXKQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c22-17-10-5-4-9-16(17)19(24)12-13-20(25)23-14-6-11-18(23)21(26)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2.
What are the key properties of 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione?
1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione has a molecular weight of 369.85 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 110607653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).