3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

C47H50N2O9 — CID 70354488

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C27H38N2O4.C20H12O5/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h9-12,17-18,20H,8,13-16H2,1-7H3;1-10,21-22H
InChIKeyAMOUXZJINSOXTP-UHFFFAOYSA-N
MW786.92 g/mol
LogP8.76
Rot. Bonds13

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 70354488) has the molecular formula C47H50N2O9 and a molecular weight of 786.92 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
PubChem CID70354488
Molecular FormulaC47H50N2O9
Molecular Weight786.92 g/mol
Exact Mass786.35
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C27H38N2O4.C20H12O5/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h9-12,17-18,20H,8,13-16H2,1-7H3;1-10,21-22H
InChIKeyAMOUXZJINSOXTP-UHFFFAOYSA-N
XLogP8.76
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.92
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (CID 70354488) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is AMOUXZJINSOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4.C20H12O5/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h9-12,17-18,20H,8,13-16H2,1-7H3;1-10,21-22H.
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 786.92 g/mol, XLogP of 8.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70354488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).