[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

C42H33NO8 — CID 69498427

IUPAC[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C22H19NO4.C20H14O4/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;21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h3-14,22H,1-2H3;1-12,21-22H
InChIKeyJXEWWEZJOKBYDX-UHFFFAOYSA-N
MW679.73 g/mol
LogP7.67
Rot. Bonds7

About [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one (PubChem CID 69498427) has the molecular formula C42H33NO8 and a molecular weight of 679.73 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
PubChem CID69498427
Molecular FormulaC42H33NO8
Molecular Weight679.73 g/mol
Exact Mass679.22
IUPAC Name[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C22H19NO4.C20H14O4/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;21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h3-14,22H,1-2H3;1-12,21-22H
InChIKeyJXEWWEZJOKBYDX-UHFFFAOYSA-N
XLogP7.67
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The IUPAC name of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one (CID 69498427) is [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one is CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The InChIKey is JXEWWEZJOKBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4.C20H14O4/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;21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h3-14,22H,1-2H3;1-12,21-22H.
What are the key properties of [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one has a molecular weight of 679.73 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 69498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).