2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C24H22N2O5 — CID 55752792

IUPAC2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1C
InChIInChI=1S/C24H22N2O5/c1-15-21(23(27)30-13-12-29-3)16(2)26-22(15)24(28)31-20-10-8-19(9-11-20)18-6-4-17(14-25)5-7-18/h4-11,26H,12-13H2,1-3H3
InChIKeyOXMAMRTYHFKPMY-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.19
Rot. Bonds7

About 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55752792) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55752792
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1C
InChIInChI=1S/C24H22N2O5/c1-15-21(23(27)30-13-12-29-3)16(2)26-22(15)24(28)31-20-10-8-19(9-11-20)18-6-4-17(14-25)5-7-18/h4-11,26H,12-13H2,1-3H3
InChIKeyOXMAMRTYHFKPMY-UHFFFAOYSA-N
XLogP4.19
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7503357
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
methyl 5-[2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16540676
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
2-methoxyethyl 5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55718683
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55752792) is 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1C.
What is the InChIKey of 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OXMAMRTYHFKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-21(23(27)30-13-12-29-3)16(2)26-22(15)24(28)31-20-10-8-19(9-11-20)18-6-4-17(14-25)5-7-18/h4-11,26H,12-13H2,1-3H3.
What are the key properties of 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55752792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).