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

C20H17ClN2O5 — CID 55330205

IUPAC(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H17ClN2O5/c1-26-16-6-4-14(21)9-15(16)23-11-13(8-19(23)24)20(25)28-17-5-3-12(10-22)7-18(17)27-2/h3-7,9,13H,8,11H2,1-2H3
InChIKeySILSLXDKIGVJLR-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.19
Rot. Bonds5

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

(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55330205) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55330205
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H17ClN2O5/c1-26-16-6-4-14(21)9-15(16)23-11-13(8-19(23)24)20(25)28-17-5-3-12(10-22)7-18(17)27-2/h3-7,9,13H,8,11H2,1-2H3
InChIKeySILSLXDKIGVJLR-UHFFFAOYSA-N
XLogP3.19
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059595
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056908
1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55579461
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4785744
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(5-fluoro-2-nitrophenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55333729
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
4-(azetidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 134015599
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(3-cyanothiophen-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9167011

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55330205) is (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SILSLXDKIGVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-26-16-6-4-14(21)9-15(16)23-11-13(8-19(23)24)20(25)28-17-5-3-12(10-22)7-18(17)27-2/h3-7,9,13H,8,11H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55330205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).