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

C22H21NO4 — CID 2083607

IUPAC3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-15(24)16-3-7-18(8-4-16)23-19(10-14-22(25)26)9-13-21(23)17-5-11-20(27-2)12-6-17/h3-9,11-13H,10,14H2,1-2H3,(H,25,26)
InChIKeyVJZKDNLUHNLJEZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.37
Rot. Bonds7

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

3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2083607) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2083607
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-15(24)16-3-7-18(8-4-16)23-19(10-14-22(25)26)9-13-21(23)17-5-11-20(27-2)12-6-17/h3-9,11-13H,10,14H2,1-2H3,(H,25,26)
InChIKeyVJZKDNLUHNLJEZ-UHFFFAOYSA-N
XLogP4.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 2083607) is 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is VJZKDNLUHNLJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(24)16-3-7-18(8-4-16)23-19(10-14-22(25)26)9-13-21(23)17-5-11-20(27-2)12-6-17/h3-9,11-13H,10,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2083607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).