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

C20H17NO3 — CID 13476758

IUPAC[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
InChIInChI=1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3
InChIKeyIGNJZSFTZVUILA-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.89
Rot. Bonds4

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

[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (PubChem CID 13476758) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
PubChem CID13476758
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
InChIInChI=1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3
InChIKeyIGNJZSFTZVUILA-UHFFFAOYSA-N
XLogP3.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The IUPAC name of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (CID 13476758) is [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The InChIKey is IGNJZSFTZVUILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3.
What are the key properties of [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate has a molecular weight of 319.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is sourced from PubChem (CID 13476758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).