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

C21H21NO4 — CID 1166306

IUPAC3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C21H21NO4/c1-25-18-10-6-15(7-11-18)20-12-8-16(9-13-21(23)24)22(20)17-4-3-5-19(14-17)26-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24)
InChIKeyJBSFDBWQOSOPFU-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.18
Rot. Bonds7

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

3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1166306) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1166306
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C21H21NO4/c1-25-18-10-6-15(7-11-18)20-12-8-16(9-13-21(23)24)22(20)17-4-3-5-19(14-17)26-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24)
InChIKeyJBSFDBWQOSOPFU-UHFFFAOYSA-N
XLogP4.18
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.18
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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Related Compounds

3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
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-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1316261
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 18891652
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[1-(3-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
CID 1316795
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1296670

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1166306) is 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is JBSFDBWQOSOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-18-10-6-15(7-11-18)20-12-8-16(9-13-21(23)24)22(20)17-4-3-5-19(14-17)26-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1166306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).