3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one

C97H78O15S — CID 152943230

IUPAC3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCCCC(C)(Oc1ccc(C(c2ccc(O)cc2)C2OC(=O)c3ccccc32)cc1)c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)CC)cc8)C8OC(=O)c9ccccc98)cc7)cc6)cc5)cc4)C4OC(=O)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C97H78O15S/c1-5-59-97(4,112-78-49-31-66(32-50-78)87(61-21-37-70(98)38-22-61)91-81-13-7-10-16-84(81)94(100)109-91)69-35-19-67(20-36-69)90(99)68-33-47-75(48-34-68)106-72-41-25-64(26-42-72)89(93-83-15-9-12-18-86(83)96(102)111-93)65-29-45-74(46-30-65)108-77-53-57-80(58-54-77)113(103,104)79-55-51-76(52-56-79)107-73-43-27-63(28-44-73)88(62-23-39-71(40-24-62)105-60(3)6-2)92-82-14-8-11-17-85(82)95(101)110-92/h7-58,60,87-89,91-93,98H,5-6,59H2,1-4H3
InChIKeyUNFWIZJKJNFNEG-UHFFFAOYSA-N
MW1515.74 g/mol
LogP22.24
Rot. Bonds27

About 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one

3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one (PubChem CID 152943230) has the molecular formula C97H78O15S and a molecular weight of 1515.74 g/mol. Its IUPAC name is 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
PubChem CID152943230
Molecular FormulaC97H78O15S
Molecular Weight1515.74 g/mol
Exact Mass1514.51
IUPAC Name3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCCCC(C)(Oc1ccc(C(c2ccc(O)cc2)C2OC(=O)c3ccccc32)cc1)c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)CC)cc8)C8OC(=O)c9ccccc98)cc7)cc6)cc5)cc4)C4OC(=O)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C97H78O15S/c1-5-59-97(4,112-78-49-31-66(32-50-78)87(61-21-37-70(98)38-22-61)91-81-13-7-10-16-84(81)94(100)109-91)69-35-19-67(20-36-69)90(99)68-33-47-75(48-34-68)106-72-41-25-64(26-42-72)89(93-83-15-9-12-18-86(83)96(102)111-93)65-29-45-74(46-30-65)108-77-53-57-80(58-54-77)113(103,104)79-55-51-76(52-56-79)107-73-43-27-63(28-44-73)88(62-23-39-71(40-24-62)105-60(3)6-2)92-82-14-8-11-17-85(82)95(101)110-92/h7-58,60,87-89,91-93,98H,5-6,59H2,1-4H3
InChIKeyUNFWIZJKJNFNEG-UHFFFAOYSA-N
XLogP22.24
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.74
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
1-butan-2-yl-3-(1-methylcyclohexyl)oxybenzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157988390
4-Butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158359337
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158617342
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160984448
4'-[4-[4-(4'-Carboxy-biphenyl-4-yloxy)-phenylsulfonyl]-phenoxy]-biphenyl-4-carboxylic acid
CID 22404867
(4-hydroxyphenyl)-[4-[[5'-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]benzoyl]phenoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenyl]methanone
CID 57660124
3-(4-Methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2-benzofuran-1-one
CID 58725738
[4-[4-[4-[4-(4-Methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 67685752
[4-[4-[4-[4-[9-(4-Methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 67685807
[4-[4-[4-[4-[2-(4-Methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 67686099
4-[4-[4-[4-[4-(4-Carboxyoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 67720401

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one (CID 152943230) is 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one is CCCC(C)(Oc1ccc(C(c2ccc(O)cc2)C2OC(=O)c3ccccc32)cc1)c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)CC)cc8)C8OC(=O)c9ccccc98)cc7)cc6)cc5)cc4)C4OC(=O)c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is UNFWIZJKJNFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H78O15S/c1-5-59-97(4,112-78-49-31-66(32-50-78)87(61-21-37-70(98)38-22-61)91-81-13-7-10-16-84(81)94(100)109-91)69-35-19-67(20-36-69)90(99)68-33-47-75(48-34-68)106-72-41-25-64(26-42-72)89(93-83-15-9-12-18-86(83)96(102)111-93)65-29-45-74(46-30-65)108-77-53-57-80(58-54-77)113(103,104)79-55-51-76(52-56-79)107-73-43-27-63(28-44-73)88(62-23-39-71(40-24-62)105-60(3)6-2)92-82-14-8-11-17-85(82)95(101)110-92/h7-58,60,87-89,91-93,98H,5-6,59H2,1-4H3.
What are the key properties of 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one?
3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 1515.74 g/mol, XLogP of 22.24, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-[4-[4-[[4-[4-[4-[4-[(4-butan-2-yloxyphenyl)-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(3-oxo-1H-2-benzofuran-1-yl)methyl]phenoxy]benzoyl]phenyl]pentan-2-yloxy]phenyl]-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 152943230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).