[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate

C21H18FNO2 — CID 171060836

IUPAC[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1C(Cc1ccncc1)c1ccccc1
InChIInChI=1S/C21H18FNO2/c1-15(24)25-21-8-7-18(22)14-20(21)19(17-5-3-2-4-6-17)13-16-9-11-23-12-10-16/h2-12,14,19H,13H2,1H3
InChIKeyWOWWLJRXHYEMOK-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.52
Rot. Bonds5

About [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate

[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate (PubChem CID 171060836) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate
PubChem CID171060836
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1C(Cc1ccncc1)c1ccccc1
InChIInChI=1S/C21H18FNO2/c1-15(24)25-21-8-7-18(22)14-20(21)19(17-5-3-2-4-6-17)13-16-9-11-23-12-10-16/h2-12,14,19H,13H2,1H3
InChIKeyWOWWLJRXHYEMOK-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-(4-methoxy-3-phenoxyphenyl)-2-phenylethyl]pyridine
CID 20662659
1-(5-fluoro-2-methoxyphenyl)-3-pyridin-4-ylpropan-1-ol
CID 105122276
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
(2-benzhydryl-3-pyridinyl) acetate
CID 125491786
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
2-acetyloxy-4-fluorobenzoic acid
CID 15902067
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
5-fluoro-2-(2-pyridin-4-ylethoxy)benzoic acid
CID 113281429
1-(4-fluorophenyl)-2-pyridin-4-ylethanol
CID 62553094
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16611351
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate?
The IUPAC name of [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate (CID 171060836) is [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate.
What is the SMILES notation for [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate?
The canonical SMILES for [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate is CC(=O)Oc1ccc(F)cc1C(Cc1ccncc1)c1ccccc1.
What is the InChIKey of [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate?
The InChIKey is WOWWLJRXHYEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2/c1-15(24)25-21-8-7-18(22)14-20(21)19(17-5-3-2-4-6-17)13-16-9-11-23-12-10-16/h2-12,14,19H,13H2,1H3.
What are the key properties of [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate?
[4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate has a molecular weight of 335.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenyl] acetate is sourced from PubChem (CID 171060836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).