3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C22H21Cl2NO3 — CID 90407441

IUPAC3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(Cl)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl2NO3/c1-14-15(2)21(9-3-16(14)4-10-22(26)27)28-13-20-19(24)11-12-25(20)18-7-5-17(23)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,26,27)
InChIKeyPAWPIOQYJRXLHZ-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.00
Rot. Bonds7

About 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90407441) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90407441
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Name3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(Cl)ccn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21Cl2NO3/c1-14-15(2)21(9-3-16(14)4-10-22(26)27)28-13-20-19(24)11-12-25(20)18-7-5-17(23)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,26,27)
InChIKeyPAWPIOQYJRXLHZ-UHFFFAOYSA-N
XLogP6.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90407441) is 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2c(Cl)ccn2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is PAWPIOQYJRXLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-14-15(2)21(9-3-16(14)4-10-22(26)27)28-13-20-19(24)11-12-25(20)18-7-5-17(23)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 418.32 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90407441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).