2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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

C56H56F2N2O14S2 — CID 58769549

About 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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

2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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 (PubChem CID 58769549) has the molecular formula C56H56F2N2O14S2 and a molecular weight of 1083.19 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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.

Molecular Properties

• Compound Name: 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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
• PubChem CID: 58769549
• Molecular Formula: C56H56F2N2O14S2
• Molecular Weight: 1083.19 g/mol
• Exact Mass: 1082.31
• IUPAC Name: 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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
• SMILES: CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4cccc(F)c4C#N)ccc3-c3cccc(F)c3C#N)ccc2Oc2ccc3cc(S(=O)(O)(O)CC4COC(C)(C)O4)cc(S(=O)(O)(O)CC4COC(C)(C)O4)c3c2)O1
• InChI: InChI=1S/C56H56F2N2O14S2/c1-54(2)68-28-38(72-54)18-14-35-21-36(53(61)46-23-34(42-9-7-11-49(57)47(42)26-59)15-19-44(46)43-10-8-12-50(58)48(43)27-60)16-20-51(35)71-37-17-13-33-22-41(75(62,63,64)31-39-29-69-55(3,4)73-39)25-52(45(33)24-37)76(65,66,67)32-40-30-70-56(5,6)74-40/h7-13,15-17,19-25,38-40H,14,18,28-32H2,1-6H3,(H2,62,63,64)(H2,65,66,67)
• InChIKey: BGZOEUIXLYJLLD-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 244.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.19
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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?

The IUPAC name of 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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) is 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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.

What is the SMILES notation for 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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?

The canonical SMILES for 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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 is CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4cccc(F)c4C#N)ccc3-c3cccc(F)c3C#N)ccc2Oc2ccc3cc(S(=O)(O)(O)CC4COC(C)(C)O4)cc(S(=O)(O)(O)CC4COC(C)(C)O4)c3c2)O1.

What is the InChIKey of 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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?

The InChIKey is BGZOEUIXLYJLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F2N2O14S2/c1-54(2)68-28-38(72-54)18-14-35-21-36(53(61)46-23-34(42-9-7-11-49(57)47(42)26-59)15-19-44(46)43-10-8-12-50(58)48(43)27-60)16-20-51(35)71-37-17-13-33-22-41(75(62,63,64)31-39-29-69-55(3,4)73-39)25-52(45(33)24-37)76(65,66,67)32-40-30-70-56(5,6)74-40/h7-13,15-17,19-25,38-40H,14,18,28-32H2,1-6H3,(H2,62,63,64)(H2,65,66,67).

What are the key properties of 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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?

2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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 has a molecular weight of 1083.19 g/mol, XLogP of 10.86, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6,8-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-dihydroxy-oxo-λ6-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 is sourced from PubChem (CID 58769549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).