diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate

C32H32N2O8 — CID 11731481

IUPACdiethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(-c3ccccc3)c2C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C32H32N2O8/c1-5-39-29(35)23-21(19-15-11-9-12-16-19)27(31(37)41-7-3)33-25(23)26-24(30(36)40-6-2)22(20-17-13-10-14-18-20)28(34-26)32(38)42-8-4/h9-18,33-34H,5-8H2,1-4H3
InChIKeyYEJOBJMAGVONIP-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.05
Rot. Bonds11

About diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 11731481) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID11731481
Molecular FormulaC32H32N2O8
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Namediethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(-c3ccccc3)c2C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1
InChIInChI=1S/C32H32N2O8/c1-5-39-29(35)23-21(19-15-11-9-12-16-19)27(31(37)41-7-3)33-25(23)26-24(30(36)40-6-2)22(20-17-13-10-14-18-20)28(34-26)32(38)42-8-4/h9-18,33-34H,5-8H2,1-4H3
InChIKeyYEJOBJMAGVONIP-UHFFFAOYSA-N
XLogP6.05
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
CID 69353100
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate (CID 11731481) is diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(-c3ccccc3)c2C(=O)OCC)c(C(=O)OCC)c1-c1ccccc1.
What is the InChIKey of diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is YEJOBJMAGVONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-5-39-29(35)23-21(19-15-11-9-12-16-19)27(31(37)41-7-3)33-25(23)26-24(30(36)40-6-2)22(20-17-13-10-14-18-20)28(34-26)32(38)42-8-4/h9-18,33-34H,5-8H2,1-4H3.
What are the key properties of diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 572.61 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11731481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).