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

C22H23NO5 — CID 1166310

IUPAC3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H23NO5/c1-26-17-8-4-15(5-9-17)19-11-6-16(7-13-22(24)25)23(19)20-12-10-18(27-2)14-21(20)28-3/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,25)
InChIKeyKRMBSCRMGGOOBX-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.19
Rot. Bonds8

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

3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1166310) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1166310
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H23NO5/c1-26-17-8-4-15(5-9-17)19-11-6-16(7-13-22(24)25)23(19)20-12-10-18(27-2)14-21(20)28-3/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,25)
InChIKeyKRMBSCRMGGOOBX-UHFFFAOYSA-N
XLogP4.19
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1296670
3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 7111572
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1166310) is 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is KRMBSCRMGGOOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-26-17-8-4-15(5-9-17)19-11-6-16(7-13-22(24)25)23(19)20-12-10-18(27-2)14-21(20)28-3/h4-6,8-12,14H,7,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).