2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C23H19F3N2O5 — CID 58863746

IUPAC2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O5/c24-23(25,26)33-20-11-2-1-9-18(20)27-22(31)19-10-5-13-28(19)12-4-7-16-6-3-8-17(14-16)32-15-21(29)30/h1-11,13-14H,12,15H2,(H,27,31)(H,29,30)/b7-4+
InChIKeyZONPKLSSSNHPGF-QPJJXVBHSA-N
MW460.41 g/mol
LogP4.82
Rot. Bonds9

About 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 58863746) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID58863746
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Name2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O5/c24-23(25,26)33-20-11-2-1-9-18(20)27-22(31)19-10-5-13-28(19)12-4-7-16-6-3-8-17(14-16)32-15-21(29)30/h1-11,13-14H,12,15H2,(H,27,31)(H,29,30)/b7-4+
InChIKeyZONPKLSSSNHPGF-QPJJXVBHSA-N
XLogP4.82
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863701
(E)-3-(3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 16572166
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[3-[3-[2-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143653
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
2-(2-phenoxyethoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 55759707
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
N-[2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 47355443
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 58863746) is 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is ZONPKLSSSNHPGF-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c24-23(25,26)33-20-11-2-1-9-18(20)27-22(31)19-10-5-13-28(19)12-4-7-16-6-3-8-17(14-16)32-15-21(29)30/h1-11,13-14H,12,15H2,(H,27,31)(H,29,30)/b7-4+.
What are the key properties of 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 460.41 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 58863746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).