ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate

C26H21NO3 — CID 146163429

IUPACethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-30-26(29)24-21(18-12-6-3-7-13-18)22(25(28)20-16-10-5-11-17-20)23(27-24)19-14-8-4-9-15-19/h3-17,27H,2H2,1H3
InChIKeyMEWMPJVKSPTMGB-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.76
Rot. Bonds6

About ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate

ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate (PubChem CID 146163429) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
PubChem CID146163429
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-30-26(29)24-21(18-12-6-3-7-13-18)22(25(28)20-16-10-5-11-17-20)23(27-24)19-14-8-4-9-15-19/h3-17,27H,2H2,1H3
InChIKeyMEWMPJVKSPTMGB-UHFFFAOYSA-N
XLogP5.76
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 14569474
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
CID 69353100
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate (CID 146163429) is ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate?
The InChIKey is MEWMPJVKSPTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-2-30-26(29)24-21(18-12-6-3-7-13-18)22(25(28)20-16-10-5-11-17-20)23(27-24)19-14-8-4-9-15-19/h3-17,27H,2H2,1H3.
What are the key properties of ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate?
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146163429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).