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

C20H16FNO6 — CID 4689937

IUPAC2-[4-[3-acetyl-2-(3-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)C1c1cccc(F)c1
InChIInChI=1S/C20H16FNO6/c1-11(23)17-18(12-3-2-4-13(21)9-12)22(20(27)19(17)26)14-5-7-15(8-6-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25)
InChIKeyMZLCNFNXQCSNKF-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.78
Rot. Bonds6

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

2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (PubChem CID 4689937) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
PubChem CID4689937
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2-[4-[3-acetyl-2-(3-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)C1c1cccc(F)c1
InChIInChI=1S/C20H16FNO6/c1-11(23)17-18(12-3-2-4-13(21)9-12)22(20(27)19(17)26)14-5-7-15(8-6-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25)
InChIKeyMZLCNFNXQCSNKF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (CID 4689937) is 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-acetyl-2-(3-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)C1c1cccc(F)c1.
What is the InChIKey of 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The InChIKey is MZLCNFNXQCSNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-11(23)17-18(12-3-2-4-13(21)9-12)22(20(27)19(17)26)14-5-7-15(8-6-14)28-10-16(24)25/h2-9,18,26H,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
2-[4-[3-acetyl-2-(3-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-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 4689937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).