ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate

C21H18ClFN2O2 — CID 70950129

IUPACethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(-c3ccccc3F)cc2)C(C#N)=C(Cl)N1C
InChIInChI=1S/C21H18ClFN2O2/c1-3-27-21(26)19-18(16(12-24)20(22)25(19)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)23/h4-11,18-19H,3H2,1-2H3
InChIKeyUPQBFBHPYJKYGL-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.43
Rot. Bonds4

About ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate

ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate (PubChem CID 70950129) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate
PubChem CID70950129
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Nameethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(-c3ccccc3F)cc2)C(C#N)=C(Cl)N1C
InChIInChI=1S/C21H18ClFN2O2/c1-3-27-21(26)19-18(16(12-24)20(22)25(19)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)23/h4-11,18-19H,3H2,1-2H3
InChIKeyUPQBFBHPYJKYGL-UHFFFAOYSA-N
XLogP4.43
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate (CID 70950129) is ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate is CCOC(=O)C1C(c2ccc(-c3ccccc3F)cc2)C(C#N)=C(Cl)N1C.
What is the InChIKey of ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is UPQBFBHPYJKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c1-3-27-21(26)19-18(16(12-24)20(22)25(19)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)23/h4-11,18-19H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate?
ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 384.84 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-cyano-3-[4-(2-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 70950129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).