(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N2O6 — CID 55336371

IUPAC(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1
InChIInChI=1S/C22H22N2O6/c1-4-29-20-9-14(12-23)5-8-18(20)30-22(26)15-10-21(25)24(13-15)17-7-6-16(27-2)11-19(17)28-3/h5-9,11,15H,4,10,13H2,1-3H3
InChIKeyQRNOYJGAASONBR-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.93
Rot. Bonds7

About (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55336371) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55336371
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1
InChIInChI=1S/C22H22N2O6/c1-4-29-20-9-14(12-23)5-8-18(20)30-22(26)15-10-21(25)24(13-15)17-7-6-16(27-2)11-19(17)28-3/h5-9,11,15H,4,10,13H2,1-3H3
InChIKeyQRNOYJGAASONBR-UHFFFAOYSA-N
XLogP2.93
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4785744
(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059595
(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351324
4-[4-[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715811
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55336371) is (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1cc(C#N)ccc1OC(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QRNOYJGAASONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-29-20-9-14(12-23)5-8-18(20)30-22(26)15-10-21(25)24(13-15)17-7-6-16(27-2)11-19(17)28-3/h5-9,11,15H,4,10,13H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55336371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).