ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

C28H23NO3 — CID 135026239

IUPACethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2C#Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-32-28(31)26-25(22-14-7-4-8-15-22)24(19-29-26)27(30)23-16-10-9-13-21(23)18-17-20-11-5-3-6-12-20/h3-16,19,25-26,29H,2H2,1H3
InChIKeyVTMISCDLZRXYOE-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.47
Rot. Bonds5

About ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 135026239) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID135026239
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Nameethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC=C(C(=O)c2ccccc2C#Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-32-28(31)26-25(22-14-7-4-8-15-22)24(19-29-26)27(30)23-16-10-9-13-21(23)18-17-20-11-5-3-6-12-20/h3-16,19,25-26,29H,2H2,1H3
InChIKeyVTMISCDLZRXYOE-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanoate
CID 44437411
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 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
CID 134838427
ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 134838428
methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 135026181
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
methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 139037541
Ethyl 4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 139071105
methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
CID 73438681
Diethyl 2-(3-oxo-3-(p-biphenylyl)propylamino)nonanedioate
CID 70578184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 135026239) is ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1NC=C(C(=O)c2ccccc2C#Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is VTMISCDLZRXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c1-2-32-28(31)26-25(22-14-7-4-8-15-22)24(19-29-26)27(30)23-16-10-9-13-21(23)18-17-20-11-5-3-6-12-20/h3-16,19,25-26,29H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135026239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).