3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid

C17H14F3NO3 — CID 9187821

IUPAC3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c1-9-14(10(2)21-15(9)16(23)24)13(22)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-8,21H,1-2H3,(H,23,24)/b8-5+
InChIKeyILIAGOYENMDRBL-VMPITWQZSA-N
MW337.30 g/mol
LogP4.24
Rot. Bonds4

About 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 9187821) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID9187821
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c1-9-14(10(2)21-15(9)16(23)24)13(22)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-8,21H,1-2H3,(H,23,24)/b8-5+
InChIKeyILIAGOYENMDRBL-VMPITWQZSA-N
XLogP4.24
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187845
4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187827
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
4-methyl-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-7H-thieno[2,3-b]pyridin-6-one
CID 169157922
4-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187876
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9188020
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
CID 56970833
CID 56970833
(E)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methylquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 166593691

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid (CID 9187821) is 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is ILIAGOYENMDRBL-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9-14(10(2)21-15(9)16(23)24)13(22)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-8,21H,1-2H3,(H,23,24)/b8-5+.
What are the key properties of 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9187821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).