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

C20H17Cl2NO3 — CID 1260833

IUPAC3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-26-16-7-2-13(3-8-16)18-10-5-15(6-11-20(24)25)23(18)19-12-14(21)4-9-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H,24,25)
InChIKeyMLIVAXWPQILPMK-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.48
Rot. Bonds6

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

3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1260833) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1260833
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H17Cl2NO3/c1-26-16-7-2-13(3-8-16)18-10-5-15(6-11-20(24)25)23(18)19-12-14(21)4-9-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H,24,25)
InChIKeyMLIVAXWPQILPMK-UHFFFAOYSA-N
XLogP5.48
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1296670
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-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
CID 3949350
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1260833) is 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is MLIVAXWPQILPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-26-16-7-2-13(3-8-16)18-10-5-15(6-11-20(24)25)23(18)19-12-14(21)4-9-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H,24,25).
What are the key properties of 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 390.27 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1260833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).