5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid

C21H16Cl2F3NO3 — CID 59671879

IUPAC5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C21H16Cl2F3NO3/c1-12-17(20(28)29)11-19(16-7-2-13(22)10-18(16)23)27(12)14-3-5-15(6-4-14)30-9-8-21(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,29)
InChIKeyRACVXNUACKLKJX-UHFFFAOYSA-N
MW458.26 g/mol
LogP6.79
Rot. Bonds6

About 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid

5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid (PubChem CID 59671879) has the molecular formula C21H16Cl2F3NO3 and a molecular weight of 458.26 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid
PubChem CID59671879
Molecular FormulaC21H16Cl2F3NO3
Molecular Weight458.26 g/mol
Exact Mass457.05
IUPAC Name5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1
InChIInChI=1S/C21H16Cl2F3NO3/c1-12-17(20(28)29)11-19(16-7-2-13(22)10-18(16)23)27(12)14-3-5-15(6-4-14)30-9-8-21(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,29)
InChIKeyRACVXNUACKLKJX-UHFFFAOYSA-N
XLogP6.79
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 56.79
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

1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methylpyrrole-3-carboxamide
CID 69057259
5-(2,4-dichlorophenyl)-2-methyl-N-piperidin-1-yl-1-[2-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxamide
CID 69242691
1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
CID 10090633
3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
5-(2,4-dichlorophenyl)-2-methyl-N,1-diphenylpyrrole-3-carboxamide
CID 10093631
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid
CID 69114226
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
CID 173206138
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231185
[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16661659
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid (CID 59671879) is 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCC(F)(F)F)cc1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is RACVXNUACKLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO3/c1-12-17(20(28)29)11-19(16-7-2-13(22)10-18(16)23)27(12)14-3-5-15(6-4-14)30-9-8-21(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,29).
What are the key properties of 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid?
5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 458.26 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 59671879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).