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

C19H17ClN2O6 — CID 90485357

IUPAC2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)C1c1cccnc1.Cl
InChIInChI=1S/C19H16N2O6.ClH/c1-11(22)16-17(12-3-2-8-20-9-12)21(19(26)18(16)25)13-4-6-14(7-5-13)27-10-15(23)24;/h2-9,17,25H,10H2,1H3,(H,23,24);1H
InChIKeyLFBSALPXEWNCHI-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.46
Rot. Bonds6

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

2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride (PubChem CID 90485357) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
PubChem CID90485357
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)C1c1cccnc1.Cl
InChIInChI=1S/C19H16N2O6.ClH/c1-11(22)16-17(12-3-2-8-20-9-12)21(19(26)18(16)25)13-4-6-14(7-5-13)27-10-15(23)24;/h2-9,17,25H,10H2,1H3,(H,23,24);1H
InChIKeyLFBSALPXEWNCHI-UHFFFAOYSA-N
XLogP2.46
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride (CID 90485357) is 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride is CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)C1c1cccnc1.Cl.
What is the InChIKey of 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride?
The InChIKey is LFBSALPXEWNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6.ClH/c1-11(22)16-17(12-3-2-8-20-9-12)21(19(26)18(16)25)13-4-6-14(7-5-13)27-10-15(23)24;/h2-9,17,25H,10H2,1H3,(H,23,24);1H.
What are the key properties of 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride?
2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride has a molecular weight of 404.81 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 90485357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).