1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid

C24H27NO7 — CID 2999148

IUPAC1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid
SMILESCC(=O)c1cccc(OCC(O)CN2CC=C(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H25NO3.C2H2O4/c1-17(24)20-8-5-9-22(14-20)26-16-21(25)15-23-12-10-19(11-13-23)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-10,14,21,25H,11-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIIPZJXZTIJGMBK-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.57
Rot. Bonds7

About 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid

1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid (PubChem CID 2999148) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid
PubChem CID2999148
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid
SMILESCC(=O)c1cccc(OCC(O)CN2CC=C(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H25NO3.C2H2O4/c1-17(24)20-8-5-9-22(14-20)26-16-21(25)15-23-12-10-19(11-13-23)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-10,14,21,25H,11-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIIPZJXZTIJGMBK-UHFFFAOYSA-N
XLogP2.57
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid?
The IUPAC name of 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid (CID 2999148) is 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid.
What is the SMILES notation for 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid?
The canonical SMILES for 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid is CC(=O)c1cccc(OCC(O)CN2CC=C(c3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid?
The InChIKey is IIPZJXZTIJGMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C2H2O4/c1-17(24)20-8-5-9-22(14-20)26-16-21(25)15-23-12-10-19(11-13-23)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-10,14,21,25H,11-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid?
1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid has a molecular weight of 441.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid is sourced from PubChem (CID 2999148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).