ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate

C27H23NO4 — CID 139181936

IUPACethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(OC)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)23-18-24(19-10-6-4-7-11-19)28(21-14-16-22(31-2)17-15-21)25(23)26(29)20-12-8-5-9-13-20/h4-18H,3H2,1-2H3
InChIKeyQZVSBQZADXTDCU-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.56
Rot. Bonds7

About ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate

ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 139181936) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
PubChem CID139181936
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(OC)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)23-18-24(19-10-6-4-7-11-19)28(21-14-16-22(31-2)17-15-21)25(23)26(29)20-12-8-5-9-13-20/h4-18H,3H2,1-2H3
InChIKeyQZVSBQZADXTDCU-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate
CID 139216437
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 4-[3-acetyloxy-2-hydroxy-4-(4-methoxybenzoyl)-5-phenylpyrrol-1-yl]benzoate
CID 90699805
ethyl N-[5-benzoyl-4-ethyl-3-(4-methoxyphenyl)-2-oxoimidazol-1-yl]carbamate
CID 134932352
ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
CID 7202178
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
ethyl 7-methoxy-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 45051074
ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 4241642
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate (CID 139181936) is ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(OC)cc2)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is QZVSBQZADXTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-3-32-27(30)23-18-24(19-10-6-4-7-11-19)28(21-14-16-22(31-2)17-15-21)25(23)26(29)20-12-8-5-9-13-20/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate?
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 139181936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).