6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid

C20H26N2O5 — CID 660373

IUPAC6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25)
InChIKeyQRCYMJBYBYHVRY-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.68
Rot. Bonds9

About 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid

6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid (PubChem CID 660373) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid
PubChem CID660373
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25)
InChIKeyQRCYMJBYBYHVRY-UHFFFAOYSA-N
XLogP2.68
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid (CID 660373) is 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid is CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
The InChIKey is QRCYMJBYBYHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25).
What are the key properties of 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid?
6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid has a molecular weight of 374.44 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 660373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).