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

C50H50F2N2O8S2 — CID 58769526

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

2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769526) has the molecular formula C50H50F2N2O8S2 and a molecular weight of 909.09 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769526
• Molecular Formula: C50H50F2N2O8S2
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.30
• IUPAC Name: 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CCCCCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CCCC)cc(S(=O)(O)(O)CCCC)c2c1
• InChI: InChI=1S/C50H50F2N2O8S2/c1-4-7-10-13-35-26-36(50(55)43-28-34(39-14-11-16-46(51)44(39)31-53)19-22-41(43)40-15-12-17-47(52)45(40)32-54)20-23-48(35)62-37-21-18-33-27-38(63(56,57,58)24-8-5-2)30-49(42(33)29-37)64(59,60,61)25-9-6-3/h11-12,14-23,26-30H,4-10,13,24-25H2,1-3H3,(H2,56,57,58)(H2,59,60,61)
• InChIKey: JMWVEEAHVSRZLN-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769526) is 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

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

The canonical SMILES for 2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CCCCCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CCCC)cc(S(=O)(O)(O)CCCC)c2c1.

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

The InChIKey is JMWVEEAHVSRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N2O8S2/c1-4-7-10-13-35-26-36(50(55)43-28-34(39-14-11-16-46(51)44(39)31-53)19-22-41(43)40-15-12-17-47(52)45(40)32-54)20-23-48(35)62-37-21-18-33-27-38(63(56,57,58)24-8-5-2)30-49(42(33)29-37)64(59,60,61)25-9-6-3/h11-12,14-23,26-30H,4-10,13,24-25H2,1-3H3,(H2,56,57,58)(H2,59,60,61).

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

2-[3-[4-[6,8-bis(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 909.09 g/mol, XLogP of 12.80, 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(butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-pentylbenzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).