[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate

C22H19NO4 — CID 2391

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IUPAC[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIInChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
InChIKeyKHOITXIGCFIULA-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.11
Rot. Bonds5

About [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate

[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (PubChem CID 2391) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
PubChem CID2391
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIInChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
InChIKeyKHOITXIGCFIULA-UHFFFAOYSA-N
XLogP4.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
4-(4-Methoxyphenyl)-2-methylpyridine
CID 23371780
Sodium;4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate
CID 23663453

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The IUPAC name of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (CID 2391) is [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The InChIKey is KHOITXIGCFIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3.
What are the key properties of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate has a molecular weight of 361.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is sourced from PubChem (CID 2391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).