[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone

C27H23N2O5+ — CID 3065531

IUPAC[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23N2O5/c30-25(18-28-16-14-21(15-17-28)20-4-2-1-3-5-20)19-34-26-12-8-23(9-13-26)27(31)22-6-10-24(11-7-22)29(32)33/h1-17,25,30H,18-19H2/q+1
InChIKeyZLXVFPHHVODMER-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.22
Rot. Bonds9

About [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone

[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone (PubChem CID 3065531) has the molecular formula C27H23N2O5+ and a molecular weight of 455.49 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
PubChem CID3065531
Molecular FormulaC27H23N2O5+
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23N2O5/c30-25(18-28-16-14-21(15-17-28)20-4-2-1-3-5-20)19-34-26-12-8-23(9-13-26)27(31)22-6-10-24(11-7-22)29(32)33/h1-17,25,30H,18-19H2/q+1
InChIKeyZLXVFPHHVODMER-UHFFFAOYSA-N
XLogP4.22
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
CID 70457876
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(4-nitrophenyl) 4-phenylbenzoate
CID 788881

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone (CID 3065531) is [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone is O=C(c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone?
The InChIKey is ZLXVFPHHVODMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O5/c30-25(18-28-16-14-21(15-17-28)20-4-2-1-3-5-20)19-34-26-12-8-23(9-13-26)27(31)22-6-10-24(11-7-22)29(32)33/h1-17,25,30H,18-19H2/q+1.
What are the key properties of [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone?
[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone has a molecular weight of 455.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3065531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).