ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate

C21H20INO3 — CID 134838428

IUPACethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2I)C1c1ccc(C)cc1
InChIInChI=1S/C21H20INO3/c1-3-26-21(25)19-18(14-10-8-13(2)9-11-14)16(12-23-19)20(24)15-6-4-5-7-17(15)22/h4-12,18-19,23H,3H2,1-2H3
InChIKeyYNZBMRGAERFVPU-UHFFFAOYSA-N
MW461.30 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 134838428) has the molecular formula C21H20INO3 and a molecular weight of 461.30 g/mol. Its IUPAC name is ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID134838428
Molecular FormulaC21H20INO3
Molecular Weight461.30 g/mol
Exact Mass461.05
IUPAC Nameethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2I)C1c1ccc(C)cc1
InChIInChI=1S/C21H20INO3/c1-3-26-21(25)19-18(14-10-8-13(2)9-11-14)16(12-23-19)20(24)15-6-4-5-7-17(15)22/h4-12,18-19,23H,3H2,1-2H3
InChIKeyYNZBMRGAERFVPU-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
methyl (2R,3S)-2-benzyl-4-(4-fluorobenzoyl)-3-phenyl-1,3-dihydropyrrole-2-carboxylate
CID 56588548
methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
CID 56588549
ethyl 4-[2-(4-fluorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 70956073
ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
CID 134838427
diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
CID 134943133
methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate
CID 134944023
ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026239
ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026240
ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026241
Diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate
CID 146163430
Ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate
CID 162415590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 134838428) is ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1NC=C(C(=O)c2ccccc2I)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is YNZBMRGAERFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO3/c1-3-26-21(25)19-18(14-10-8-13(2)9-11-14)16(12-23-19)20(24)15-6-4-5-7-17(15)22/h4-12,18-19,23H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 461.30 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134838428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).