ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate

C24H24BrNO5 — CID 512924

IUPACethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccccc2)n(COCCOC(C)=O)c1-c1ccccc1
InChIInChI=1S/C24H24BrNO5/c1-3-30-24(28)20-21(25)23(19-12-8-5-9-13-19)26(16-29-14-15-31-17(2)27)22(20)18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3
InChIKeyNHQMTDJIOAWANT-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.30
Rot. Bonds9

About ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate

ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate (PubChem CID 512924) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
PubChem CID512924
Molecular FormulaC24H24BrNO5
Molecular Weight486.36 g/mol
Exact Mass485.08
IUPAC Nameethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccccc2)n(COCCOC(C)=O)c1-c1ccccc1
InChIInChI=1S/C24H24BrNO5/c1-3-30-24(28)20-21(25)23(19-12-8-5-9-13-19)26(16-29-14-15-31-17(2)27)22(20)18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3
InChIKeyNHQMTDJIOAWANT-UHFFFAOYSA-N
XLogP5.30
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
CID 512927
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
CID 512936
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate (CID 512924) is ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1c(Br)c(-c2ccccc2)n(COCCOC(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate?
The InChIKey is NHQMTDJIOAWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-3-30-24(28)20-21(25)23(19-12-8-5-9-13-19)26(16-29-14-15-31-17(2)27)22(20)18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3.
What are the key properties of ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate?
ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate has a molecular weight of 486.36 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 512924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).