[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C66H60F2O10S — CID 58769571

IUPAC[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc5cc(CCC6CCOC6)cc(S(=O)(O)(O)CC6CCOC6)c5c4)c(CCC4CCOC4)c3)c2)cc1
InChIInChI=1S/C66H60F2O10S/c67-56-20-13-50(14-21-56)64(69)48-9-5-46(6-10-48)52-18-25-59(47-7-11-49(12-8-47)65(70)51-15-22-57(68)23-16-51)61(36-52)66(71)55-19-26-62(54(35-55)4-3-43-28-31-76-39-43)78-58-24-17-53-33-44(2-1-42-27-30-75-38-42)34-63(60(53)37-58)79(72,73,74)41-45-29-32-77-40-45/h5-26,33-37,42-43,45H,1-4,27-32,38-41H2,(H2,72,73,74)
InChIKeyNZNISWSPRGKAFL-UHFFFAOYSA-N
MW1083.26 g/mol
LogP14.04
Rot. Bonds19

About [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769571) has the molecular formula C66H60F2O10S and a molecular weight of 1083.26 g/mol. Its IUPAC name is [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
PubChem CID58769571
Molecular FormulaC66H60F2O10S
Molecular Weight1083.26 g/mol
Exact Mass1082.39
IUPAC Name[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc5cc(CCC6CCOC6)cc(S(=O)(O)(O)CC6CCOC6)c5c4)c(CCC4CCOC4)c3)c2)cc1
InChIInChI=1S/C66H60F2O10S/c67-56-20-13-50(14-21-56)64(69)48-9-5-46(6-10-48)52-18-25-59(47-7-11-49(12-8-47)65(70)51-15-22-57(68)23-16-51)61(36-52)66(71)55-19-26-62(54(35-55)4-3-43-28-31-76-39-43)78-58-24-17-53-33-44(2-1-42-27-30-75-38-42)34-63(60(53)37-58)79(72,73,74)41-45-29-32-77-40-45/h5-26,33-37,42-43,45H,1-4,27-32,38-41H2,(H2,72,73,74)
InChIKeyNZNISWSPRGKAFL-UHFFFAOYSA-N
XLogP14.04
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.26
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

2-[3-[4-[6,8-Bis[dihydroxy-(2-methylbutyl)-oxo-lambda6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769514
[4-[3-[3-(3,3-Dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769523
2-[3-[4-[6,8-Bis(butyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769526
2-[3-[4-[6,8-Bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769538
[4-[3-[3-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769546
2-[3-[4-[6,8-Bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-lambda6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769549
2-[3-[4-[6,8-Bis(tert-butyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769550
2-[3-[3-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-4-[6,8-bis(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769576
[4-[3-[4-[4-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]phenoxy]-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769580
2-[3-[4-[6,8-Bis(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769583
[4-[3-[3-[2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-lambda6-sulfanyl]phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769584
[4-[3-[4-[4-[Dihydroxy-(2-methylpropyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769586

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769571) is [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc5cc(CCC6CCOC6)cc(S(=O)(O)(O)CC6CCOC6)c5c4)c(CCC4CCOC4)c3)c2)cc1.
What is the InChIKey of [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is NZNISWSPRGKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F2O10S/c67-56-20-13-50(14-21-56)64(69)48-9-5-46(6-10-48)52-18-25-59(47-7-11-49(12-8-47)65(70)51-15-22-57(68)23-16-51)61(36-52)66(71)55-19-26-62(54(35-55)4-3-43-28-31-76-39-43)78-58-24-17-53-33-44(2-1-42-27-30-75-38-42)34-63(60(53)37-58)79(72,73,74)41-45-29-32-77-40-45/h5-26,33-37,42-43,45H,1-4,27-32,38-41H2,(H2,72,73,74).
What are the key properties of [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
[4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 1083.26 g/mol, XLogP of 14.04, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[8-[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).