2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C53H50F2N2O11S2 — CID 58769538

IUPAC2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(O)(O)CC5CCOC5)cc(S(=O)(O)(O)CC5CCOC5)c4c3)c(CCC3CCOC3)c2)c1
InChIInChI=1S/C53H50F2N2O11S2/c54-49-5-1-3-42(47(49)26-56)37-10-13-44(43-4-2-6-50(55)48(43)27-57)46(23-37)53(58)39-11-14-51(38(21-39)8-7-33-15-18-65-28-33)68-40-12-9-36-22-41(69(59,60,61)31-34-16-19-66-29-34)25-52(45(36)24-40)70(62,63,64)32-35-17-20-67-30-35/h1-6,9-14,21-25,33-35H,7-8,15-20,28-32H2,(H2,59,60,61)(H2,62,63,64)
InChIKeyUAFZAEJOBLIPQC-UHFFFAOYSA-N
MW993.12 g/mol
LogP10.51
Rot. Bonds15

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

2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769538) has the molecular formula C53H50F2N2O11S2 and a molecular weight of 993.12 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
PubChem CID58769538
Molecular FormulaC53H50F2N2O11S2
Molecular Weight993.12 g/mol
Exact Mass992.28
IUPAC Name2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(O)(O)CC5CCOC5)cc(S(=O)(O)(O)CC5CCOC5)c4c3)c(CCC3CCOC3)c2)c1
InChIInChI=1S/C53H50F2N2O11S2/c54-49-5-1-3-42(47(49)26-56)37-10-13-44(43-4-2-6-50(55)48(43)27-57)46(23-37)53(58)39-11-14-51(38(21-39)8-7-33-15-18-65-28-33)68-40-12-9-36-22-41(69(59,60,61)31-34-16-19-66-29-34)25-52(45(36)24-40)70(62,63,64)32-35-17-20-67-30-35/h1-6,9-14,21-25,33-35H,7-8,15-20,28-32H2,(H2,59,60,61)(H2,62,63,64)
InChIKeyUAFZAEJOBLIPQC-UHFFFAOYSA-N
XLogP10.51
TPSA216.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.12
LogP ≤ 510.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile 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
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-[4-(2-Cyano-3-fluorophenyl)-3-[4-[4-[dihydroxy-(2-methylpropyl)-oxo-lambda6-sulfanyl]phenoxy]-3-(3-methylbutyl)benzoyl]phenyl]-6-fluorobenzonitrile
CID 58769527
7-[3-[5-[2-Cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid
CID 58769548
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-[4-(2-Cyano-3-fluorophenyl)-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]phenyl]-6-fluorobenzonitrile
CID 58769554
Bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate
CID 58769558
2-[3-[4-[4-(Butyl-dihydroxy-oxo-lambda6-sulfanyl)phenoxy]-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769565
2-[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-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
CID 58769570
[4-[3-[4-[8-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769538) is 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1-c1ccc(-c2cccc(F)c2C#N)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(O)(O)CC5CCOC5)cc(S(=O)(O)(O)CC5CCOC5)c4c3)c(CCC3CCOC3)c2)c1.
What is the InChIKey of 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
The InChIKey is UAFZAEJOBLIPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50F2N2O11S2/c54-49-5-1-3-42(47(49)26-56)37-10-13-44(43-4-2-6-50(55)48(43)27-57)46(23-37)53(58)39-11-14-51(38(21-39)8-7-33-15-18-65-28-33)68-40-12-9-36-22-41(69(59,60,61)31-34-16-19-66-29-34)25-52(45(36)24-40)70(62,63,64)32-35-17-20-67-30-35/h1-6,9-14,21-25,33-35H,7-8,15-20,28-32H2,(H2,59,60,61)(H2,62,63,64).
What are the key properties of 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?
2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 993.12 g/mol, XLogP of 10.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6,8-bis[dihydroxy-oxo-(oxolan-3-ylmethyl)-λ6-sulfanyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).