(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid

C26H24F3NO4 — CID 89359378

IUPAC(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(/C=C/Cn2cc(C(F)(F)F)cc2C(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C26H24F3NO4/c1-3-23(25(32)33)34-21-8-4-6-18(14-21)7-5-13-30-16-20(26(27,28)29)15-22(30)24(31)19-11-9-17(2)10-12-19/h4-12,14-16,23H,3,13H2,1-2H3,(H,32,33)/b7-5+/t23-/m0/s1
InChIKeyLTXUNHXVMAXZHF-BVBLWJPBSA-N
MW471.48 g/mol
LogP6.00
Rot. Bonds9

About (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid

(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (PubChem CID 89359378) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
PubChem CID89359378
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1cccc(/C=C/Cn2cc(C(F)(F)F)cc2C(=O)c2ccc(C)cc2)c1)C(=O)O
InChIInChI=1S/C26H24F3NO4/c1-3-23(25(32)33)34-21-8-4-6-18(14-21)7-5-13-30-16-20(26(27,28)29)15-22(30)24(31)19-11-9-17(2)10-12-19/h4-12,14-16,23H,3,13H2,1-2H3,(H,32,33)/b7-5+/t23-/m0/s1
InChIKeyLTXUNHXVMAXZHF-BVBLWJPBSA-N
XLogP6.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone
CID 91147620
(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472
[4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 58863604
(2S)-2-[3-[(E)-3-[2-(1,3-benzodioxole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359413
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
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 89359499
2-(3-methylphenoxy)butanoic acid
CID 4778922
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (CID 89359378) is (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is CC[C@H](Oc1cccc(/C=C/Cn2cc(C(F)(F)F)cc2C(=O)c2ccc(C)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
The InChIKey is LTXUNHXVMAXZHF-BVBLWJPBSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-3-23(25(32)33)34-21-8-4-6-18(14-21)7-5-13-30-16-20(26(27,28)29)15-22(30)24(31)19-11-9-17(2)10-12-19/h4-12,14-16,23H,3,13H2,1-2H3,(H,32,33)/b7-5+/t23-/m0/s1.
What are the key properties of (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid?
(2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(E)-3-[2-(4-methylbenzoyl)-4-(trifluoromethyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 89359378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).