3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid

C31H22O7 — CID 70422348

IUPAC3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1O.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C20H14O4.C11H8O3/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-12,21-22H;1-6,12H,(H,13,14)
InChIKeyCLYJITNFESLHPI-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.80
Rot. Bonds3

About 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid

3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 70422348) has the molecular formula C31H22O7 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid
PubChem CID70422348
Molecular FormulaC31H22O7
Molecular Weight506.51 g/mol
Exact Mass506.14
IUPAC Name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1O.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C20H14O4.C11H8O3/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-12,21-22H;1-6,12H,(H,13,14)
InChIKeyCLYJITNFESLHPI-UHFFFAOYSA-N
XLogP5.80
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid (CID 70422348) is 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1O.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is CLYJITNFESLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C11H8O3/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-12,21-22H;1-6,12H,(H,13,14).
What are the key properties of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid?
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 5.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 70422348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).