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

C27H23FNO3+ — CID 70457876

IUPAC(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23FNO3/c28-24-10-6-22(7-11-24)27(31)23-8-12-26(13-9-23)32-19-25(30)18-29-16-14-21(15-17-29)20-4-2-1-3-5-20/h1-17,25,30H,18-19H2/q+1
InChIKeyCVNOFFXZOZGCHS-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.45
Rot. Bonds8

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

(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone (PubChem CID 70457876) has the molecular formula C27H23FNO3+ and a molecular weight of 428.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
PubChem CID70457876
Molecular FormulaC27H23FNO3+
Molecular Weight428.48 g/mol
Exact Mass428.17
IUPAC Name(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23FNO3/c28-24-10-6-22(7-11-24)27(31)23-8-12-26(13-9-23)32-19-25(30)18-29-16-14-21(15-17-29)20-4-2-1-3-5-20/h1-17,25,30H,18-19H2/q+1
InChIKeyCVNOFFXZOZGCHS-UHFFFAOYSA-N
XLogP4.45
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
CID 3065531
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid
CID 3420596
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
(4-fluorophenyl)-phenylmethanone
CID 161464622
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
(2R)-1-(4-fluorophenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 94797788
5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
CID 139744476
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone (CID 70457876) is (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone is O=C(c1ccc(F)cc1)c1ccc(OCC(O)C[n+]2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone?
The InChIKey is CVNOFFXZOZGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FNO3/c28-24-10-6-22(7-11-24)27(31)23-8-12-26(13-9-23)32-19-25(30)18-29-16-14-21(15-17-29)20-4-2-1-3-5-20/h1-17,25,30H,18-19H2/q+1.
What are the key properties of (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone?
(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone has a molecular weight of 428.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 70457876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).