2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate

C27H24BrNO3 — CID 512927

IUPAC2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1c(-c2ccccc2)c(Br)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24BrNO3/c1-20(30)32-18-17-31-19-29-26(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)25(28)27(29)23-15-9-4-10-16-23/h2-16H,17-19H2,1H3
InChIKeyKHZRVEBOYIAYON-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.79
Rot. Bonds8

About 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate

2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate (PubChem CID 512927) has the molecular formula C27H24BrNO3 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
PubChem CID512927
Molecular FormulaC27H24BrNO3
Molecular Weight490.40 g/mol
Exact Mass489.09
IUPAC Name2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1c(-c2ccccc2)c(Br)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24BrNO3/c1-20(30)32-18-17-31-19-29-26(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)25(28)27(29)23-15-9-4-10-16-23/h2-16H,17-19H2,1H3
InChIKeyKHZRVEBOYIAYON-UHFFFAOYSA-N
XLogP6.79
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
CID 512924
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate
CID 11647070
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[3-[1-(2-acetyloxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
CID 10940674
2-(imidazo[4,5-b]pyridin-3-ylmethoxy)ethyl acetate
CID 68879998
2-phenylethyl acetate
CID 7654
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]ethyl acetate
CID 20821454
2-azulen-6-ylethyl acetate
CID 593065
[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate
CID 175256085
2-[3-[1-(2-hydroxyethyl)-2-phenylindolizin-3-yl]-2-phenylindolizin-1-yl]ethyl acetate
CID 11005771
acetic acid;2-phenylethyl acetate
CID 174791962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate (CID 512927) is 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1c(-c2ccccc2)c(Br)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate?
The InChIKey is KHZRVEBOYIAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO3/c1-20(30)32-18-17-31-19-29-26(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)25(28)27(29)23-15-9-4-10-16-23/h2-16H,17-19H2,1H3.
What are the key properties of 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate?
2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate has a molecular weight of 490.40 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 512927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).