[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium

C24H29N2O4+ — CID 163795770

IUPAC[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O[NH3+]
InChIInChI=1S/C24H29N2O4/c1-3-28-23(24(27)30-25)17-19-10-12-21(13-11-19)29-16-15-26-18(2)9-14-22(26)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2,25H3/q+1
InChIKeyNAQCRZXTBQCMDS-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.19
Rot. Bonds10

About [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium

[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium (PubChem CID 163795770) has the molecular formula C24H29N2O4+ and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium.

Molecular Properties

Compound Name[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
PubChem CID163795770
Molecular FormulaC24H29N2O4+
Molecular Weight409.51 g/mol
Exact Mass409.21
IUPAC Name[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O[NH3+]
InChIInChI=1S/C24H29N2O4/c1-3-28-23(24(27)30-25)17-19-10-12-21(13-11-19)29-16-15-26-18(2)9-14-22(26)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2,25H3/q+1
InChIKeyNAQCRZXTBQCMDS-UHFFFAOYSA-N
XLogP3.19
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
CID 142716754
methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
CID 22168765
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium?
The IUPAC name of [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium (CID 163795770) is [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium.
What is the SMILES notation for [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium?
The canonical SMILES for [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O[NH3+].
What is the InChIKey of [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium?
The InChIKey is NAQCRZXTBQCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O4/c1-3-28-23(24(27)30-25)17-19-10-12-21(13-11-19)29-16-15-26-18(2)9-14-22(26)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2,25H3/q+1.
What are the key properties of [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium?
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium has a molecular weight of 409.51 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium is sourced from PubChem (CID 163795770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).