[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C25H20N2O4 — CID 4785744

IUPAC[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1=O
InChIInChI=1S/C25H20N2O4/c1-30-23-5-3-2-4-22(23)27-16-20(14-24(27)28)25(29)31-21-12-10-19(11-13-21)18-8-6-17(15-26)7-9-18/h2-13,20H,14,16H2,1H3
InChIKeyPQOFSKHCVPZOBG-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.19
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4785744) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4785744
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1CC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1=O
InChIInChI=1S/C25H20N2O4/c1-30-23-5-3-2-4-22(23)27-16-20(14-24(27)28)25(29)31-21-12-10-19(11-13-21)18-8-6-17(15-26)7-9-18/h2-13,20H,14,16H2,1H3
InChIKeyPQOFSKHCVPZOBG-UHFFFAOYSA-N
XLogP4.19
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.19
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-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
N-(4-cyanophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51157698
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(4-cyano-2-ethoxyphenyl) 1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55336371
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6217654
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4785744) is [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1CC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1=O.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PQOFSKHCVPZOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-23-5-3-2-4-22(23)27-16-20(14-24(27)28)25(29)31-21-12-10-19(11-13-21)18-8-6-17(15-26)7-9-18/h2-13,20H,14,16H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4785744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).