2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid

C20H16FNO6 — CID 1259436

IUPAC2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO6/c1-11(23)17-18(12-2-4-13(21)5-3-12)22(20(27)19(17)26)14-6-8-15(9-7-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyAVZYMYRNAYIHOH-SFHVURJKSA-N
MW385.35 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid

2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (PubChem CID 1259436) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
PubChem CID1259436
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO6/c1-11(23)17-18(12-2-4-13(21)5-3-12)22(20(27)19(17)26)14-6-8-15(9-7-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyAVZYMYRNAYIHOH-SFHVURJKSA-N
XLogP2.78
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
CID 1259404
2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
CID 90485357
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
1,2-bis(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108674898
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (CID 1259436) is 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid is CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The InChIKey is AVZYMYRNAYIHOH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-11(23)17-18(12-2-4-13(21)5-3-12)22(20(27)19(17)26)14-6-8-15(9-7-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid has a molecular weight of 385.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 1259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).