3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole

C25H31NO3 — CID 102404915

IUPAC3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole
SMILESCCc1c(CCCOCOCCOC)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-22-23(15-10-16-28-19-29-18-17-27-2)26-25(21-13-8-5-9-14-21)24(22)20-11-6-4-7-12-20/h4-9,11-14,26H,3,10,15-19H2,1-2H3
InChIKeyJUVGYRRQAHYEER-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.48
Rot. Bonds12

About 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole

3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole (PubChem CID 102404915) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole.

Molecular Properties

Compound Name3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole
PubChem CID102404915
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole
SMILESCCc1c(CCCOCOCCOC)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-22-23(15-10-16-28-19-29-18-17-27-2)26-25(21-13-8-5-9-14-21)24(22)20-11-6-4-7-12-20/h4-9,11-14,26H,3,10,15-19H2,1-2H3
InChIKeyJUVGYRRQAHYEER-UHFFFAOYSA-N
XLogP5.48
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole?
The IUPAC name of 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole (CID 102404915) is 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole.
What is the SMILES notation for 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole?
The canonical SMILES for 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole is CCc1c(CCCOCOCCOC)[nH]c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole?
The InChIKey is JUVGYRRQAHYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-22-23(15-10-16-28-19-29-18-17-27-2)26-25(21-13-8-5-9-14-21)24(22)20-11-6-4-7-12-20/h4-9,11-14,26H,3,10,15-19H2,1-2H3.
What are the key properties of 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole?
3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole has a molecular weight of 393.53 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(2-methoxyethoxymethoxy)propyl]-4,5-diphenyl-1H-pyrrole is sourced from PubChem (CID 102404915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).