(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H15ClN2O4 — CID 43059595

IUPAC(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H15ClN2O4/c1-25-17-7-12(10-21)5-6-16(17)26-19(24)13-8-18(23)22(11-13)15-4-2-3-14(20)9-15/h2-7,9,13H,8,11H2,1H3
InChIKeyYBEAIQDFTCZXFU-UHFFFAOYSA-N
MW370.79 g/mol
LogP3.18
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 43059595) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID43059595
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H15ClN2O4/c1-25-17-7-12(10-21)5-6-16(17)26-19(24)13-8-18(23)22(11-13)15-4-2-3-14(20)9-15/h2-7,9,13H,8,11H2,1H3
InChIKeyYBEAIQDFTCZXFU-UHFFFAOYSA-N
XLogP3.18
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371
[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057055
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
1-(3-cyanophenyl)-N-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191935
N-(5-chloro-2,4-dimethoxyphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46581359
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 43059595) is (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YBEAIQDFTCZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-25-17-7-12(10-21)5-6-16(17)26-19(24)13-8-18(23)22(11-13)15-4-2-3-14(20)9-15/h2-7,9,13H,8,11H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 370.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 43059595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).