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

C53H56F2N2O8S2 — CID 58769514

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

2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769514) has the molecular formula C53H56F2N2O8S2 and a molecular weight of 951.17 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769514
• Molecular Formula: C53H56F2N2O8S2
• Molecular Weight: 951.17 g/mol
• Exact Mass: 950.34
• IUPAC Name: 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CCC(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CC(C)CC)cc(S(=O)(O)(O)CC(C)CC)c2c1
• InChI: InChI=1S/C53H56F2N2O8S2/c1-7-33(4)16-17-38-24-39(53(58)46-26-37(42-12-10-14-49(54)47(42)29-56)19-22-44(46)43-13-11-15-50(55)48(43)30-57)20-23-51(38)65-40-21-18-36-25-41(66(59,60,61)31-34(5)8-2)28-52(45(36)27-40)67(62,63,64)32-35(6)9-3/h10-15,18-28,33-35H,7-9,16-17,31-32H2,1-6H3,(H2,59,60,61)(H2,62,63,64)
• InChIKey: SRHHCIXHTFYXQP-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.17
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769514) is 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CCC(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CC(C)CC)cc(S(=O)(O)(O)CC(C)CC)c2c1.

What is the InChIKey of 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is SRHHCIXHTFYXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N2O8S2/c1-7-33(4)16-17-38-24-39(53(58)46-26-37(42-12-10-14-49(54)47(42)29-56)19-22-44(46)43-13-11-15-50(55)48(43)30-57)20-23-51(38)65-40-21-18-36-25-41(66(59,60,61)31-34(5)8-2)28-52(45(36)27-40)67(62,63,64)32-35(6)9-3/h10-15,18-28,33-35H,7-9,16-17,31-32H2,1-6H3,(H2,59,60,61)(H2,62,63,64).

What are the key properties of 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 951.17 g/mol, XLogP of 13.54, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6,8-bis[dihydroxy-(2-methylbutyl)-oxo-λ6-sulfanyl]naphthalen-2-yl]oxy-3-(3-methylpentyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).