3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C17H21NO4 — CID 2233894

IUPAC3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C17H21NO4/c1-21-12-11-18-14(6-10-17(19)20)5-9-16(18)13-3-7-15(22-2)8-4-13/h3-5,7-9H,6,10-12H2,1-2H3,(H,19,20)
InChIKeyCKBZIKHFSDDWCP-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.83
Rot. Bonds8

About 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2233894) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2233894
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C17H21NO4/c1-21-12-11-18-14(6-10-17(19)20)5-9-16(18)13-3-7-15(22-2)8-4-13/h3-5,7-9H,6,10-12H2,1-2H3,(H,19,20)
InChIKeyCKBZIKHFSDDWCP-UHFFFAOYSA-N
XLogP2.83
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
3-[1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 2231981
3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
CID 954351
3-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]propanoic acid
CID 91673181
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3637763
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3888067
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 2233894) is 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is CKBZIKHFSDDWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-12-11-18-14(6-10-17(19)20)5-9-16(18)13-3-7-15(22-2)8-4-13/h3-5,7-9H,6,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2233894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).