3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one

C24H16O4 — CID 484969

IUPAC3-(4-hydroxynaphthalen-1-yl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESC1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C=C5)O
InChIInChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H
InChIKeyXHDFWUKZNPYNNE-UHFFFAOYSA-N
MW368.40 g/mol
LogP5.10
Rot. Bonds2

About 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one

3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one (PubChem CID 484969) has the molecular formula C24H16O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-(4-hydroxynaphthalen-1-yl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one
PubChem CID484969
Molecular FormulaC24H16O4
Molecular Weight368.40 g/mol
Exact Mass368.10
IUPAC Name3-(4-hydroxynaphthalen-1-yl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESC1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C=C5)O
InChIInChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H
InChIKeyXHDFWUKZNPYNNE-UHFFFAOYSA-N
XLogP5.10
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity583

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one?
The IUPAC name of 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one (CID 484969) is 3-(4-hydroxynaphthalen-1-yl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one?
The canonical SMILES for 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one is C1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C=C5)O.
What is the InChIKey of 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one?
The InChIKey is XHDFWUKZNPYNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H.
What are the key properties of 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one?
3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one has a molecular weight of 368.40 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one is sourced from PubChem (CID 484969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).