3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol

C42H39F3O5 — CID 160510985

IUPAC3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC.CC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H18O4.C12H15F3O.C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;1-8(2)9-4-6-10(7-5-9)11(3,16)12(13,14)15;1-2/h1-16,29-30H;4-8,16H,1-3H3;1-2H3
InChIKeyQTARMVYZUKBNOL-UHFFFAOYSA-N
MW680.76 g/mol
LogP10.47
Rot. Bonds4

About 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol

3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol (PubChem CID 160510985) has the molecular formula C42H39F3O5 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
PubChem CID160510985
Molecular FormulaC42H39F3O5
Molecular Weight680.76 g/mol
Exact Mass680.27
IUPAC Name3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC.CC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H18O4.C12H15F3O.C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;1-8(2)9-4-6-10(7-5-9)11(3,16)12(13,14)15;1-2/h1-16,29-30H;4-8,16H,1-3H3;1-2H3
InChIKeyQTARMVYZUKBNOL-UHFFFAOYSA-N
XLogP10.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The IUPAC name of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol (CID 160510985) is 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol.
What is the SMILES notation for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The canonical SMILES for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol is CC.CC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21.
What is the InChIKey of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The InChIKey is QTARMVYZUKBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4.C12H15F3O.C2H6/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24;1-8(2)9-4-6-10(7-5-9)11(3,16)12(13,14)15;1-2/h1-16,29-30H;4-8,16H,1-3H3;1-2H3.
What are the key properties of 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol has a molecular weight of 680.76 g/mol, XLogP of 10.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol is sourced from PubChem (CID 160510985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).