2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C23H18F3NO4 — CID 58863607

IUPAC2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)18-10-8-17(9-11-18)22(30)20-7-3-13-27(20)12-2-5-16-4-1-6-19(14-16)31-15-21(28)29/h1-11,13-14H,12,15H2,(H,28,29)/b5-2+
InChIKeyNDQCSFFENRVQHB-GORDUTHDSA-N
MW429.39 g/mol
LogP4.91
Rot. Bonds8

About 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 58863607) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID58863607
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H18F3NO4/c24-23(25,26)18-10-8-17(9-11-18)22(30)20-7-3-13-27(20)12-2-5-16-4-1-6-19(14-16)31-15-21(28)29/h1-11,13-14H,12,15H2,(H,28,29)/b5-2+
InChIKeyNDQCSFFENRVQHB-GORDUTHDSA-N
XLogP4.91
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863746
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
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
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359378
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
CID 21101254
2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863701

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 58863607) is 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is NDQCSFFENRVQHB-GORDUTHDSA-N. The full InChI is InChI=1S/C23H18F3NO4/c24-23(25,26)18-10-8-17(9-11-18)22(30)20-7-3-13-27(20)12-2-5-16-4-1-6-19(14-16)31-15-21(28)29/h1-11,13-14H,12,15H2,(H,28,29)/b5-2+.
What are the key properties of 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 429.39 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 58863607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).