2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C52H46N2O6 — CID 58602235

IUPAC2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc(C(C)(C)c2ccc(OCC(O)CN(c3ccccc3)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccccc5)cc3O4)cc2)cc1
InChIInChI=1S/C52H46N2O6/c1-51(2,35-19-25-42(57-4)26-20-35)36-21-27-43(28-22-36)58-34-41(55)33-54(38-15-9-6-10-16-38)40-24-30-48-47(31-40)52(45-18-12-11-17-44(45)50(56)60-52)46-29-23-39(32-49(46)59-48)53(3)37-13-7-5-8-14-37/h5-32,41,55H,33-34H2,1-4H3
InChIKeyNYXWLBYSJUBLCO-UHFFFAOYSA-N
MW794.95 g/mol
LogP10.94
Rot. Bonds12

About 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58602235) has the molecular formula C52H46N2O6 and a molecular weight of 794.95 g/mol. Its IUPAC name is 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58602235
Molecular FormulaC52H46N2O6
Molecular Weight794.95 g/mol
Exact Mass794.34
IUPAC Name2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccc(C(C)(C)c2ccc(OCC(O)CN(c3ccccc3)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccccc5)cc3O4)cc2)cc1
InChIInChI=1S/C52H46N2O6/c1-51(2,35-19-25-42(57-4)26-20-35)36-21-27-43(28-22-36)58-34-41(55)33-54(38-15-9-6-10-16-38)40-24-30-48-47(31-40)52(45-18-12-11-17-44(45)50(56)60-52)46-29-23-39(32-49(46)59-48)53(3)37-13-7-5-8-14-37/h5-32,41,55H,33-34H2,1-4H3
InChIKeyNYXWLBYSJUBLCO-UHFFFAOYSA-N
XLogP10.94
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58861685
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
methyl N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-N-[4-[2-[4-[[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methoxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 139754561
6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704961
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391

Frequently Asked Questions

What is the IUPAC name of 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58602235) is 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccc(C(C)(C)c2ccc(OCC(O)CN(c3ccccc3)c3ccc4c(c3)C3(OC(=O)c5ccccc53)c3ccc(N(C)c5ccccc5)cc3O4)cc2)cc1.
What is the InChIKey of 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NYXWLBYSJUBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2O6/c1-51(2,35-19-25-42(57-4)26-20-35)36-21-27-43(28-22-36)58-34-41(55)33-54(38-15-9-6-10-16-38)40-24-30-48-47(31-40)52(45-18-12-11-17-44(45)50(56)60-52)46-29-23-39(32-49(46)59-48)53(3)37-13-7-5-8-14-37/h5-32,41,55H,33-34H2,1-4H3.
What are the key properties of 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 794.95 g/mol, XLogP of 10.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(N-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propyl]anilino)-6'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58602235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).