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

C21H18F3NO4 — CID 46180877

IUPAC3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO4/c1-29-16-7-2-13(3-8-16)18-9-4-14(5-11-20(27)28)25(18)19-10-6-15(26)12-17(19)21(22,23)24/h2-4,6-10,12,26H,5,11H2,1H3,(H,27,28)
InChIKeyYCSLQIJIFFXLNO-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.89
Rot. Bonds6

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

3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46180877) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46180877
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO4/c1-29-16-7-2-13(3-8-16)18-9-4-14(5-11-20(27)28)25(18)19-10-6-15(26)12-17(19)21(22,23)24/h2-4,6-10,12,26H,5,11H2,1H3,(H,27,28)
InChIKeyYCSLQIJIFFXLNO-UHFFFAOYSA-N
XLogP4.89
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
Cinmetacin
CID 6433761
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic Acid
CID 11450564
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
1-(5-Hydroxy-1-(4-methoxy-phenyl)-2-methyl-1H-indol-3-yl)-ethanone
CID 658914
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-propyl-1H-indole-3-carboxylate
CID 1983171
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
[1-(4-fluorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
CID 11186887

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46180877) is 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is YCSLQIJIFFXLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-29-16-7-2-13(3-8-16)18-9-4-14(5-11-20(27)28)25(18)19-10-6-15(26)12-17(19)21(22,23)24/h2-4,6-10,12,26H,5,11H2,1H3,(H,27,28).
What are the key properties of 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 405.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).