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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile

C46H42F2N2O9S — CID 58769554

About 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile

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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile (PubChem CID 58769554) has the molecular formula C46H42F2N2O9S and a molecular weight of 836.91 g/mol. Its IUPAC name is 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769554
• Molecular Formula: C46H42F2N2O9S
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.26
• IUPAC Name: 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile
• SMILES: CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4cccc(F)c4C#N)ccc3-c3cccc(F)c3C#N)ccc2Oc2ccc(S(=O)(O)(O)CC3COC(C)(C)O3)cc2)O1
• InChI: InChI=1S/C46H42F2N2O9S/c1-45(2)55-25-32(58-45)14-11-29-21-30(13-20-43(29)57-31-15-17-34(18-16-31)60(52,53,54)27-33-26-56-46(3,4)59-33)44(51)38-22-28(35-7-5-9-41(47)39(35)23-49)12-19-37(38)36-8-6-10-42(48)40(36)24-50/h5-10,12-13,15-22,32-33H,11,14,25-27H2,1-4H3,(H2,52,53,54)
• InChIKey: VRHSTGPRAOWWSL-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 168.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile?

The IUPAC name of 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile (CID 58769554) is 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile is CC1(C)OCC(CCc2cc(C(=O)c3cc(-c4cccc(F)c4C#N)ccc3-c3cccc(F)c3C#N)ccc2Oc2ccc(S(=O)(O)(O)CC3COC(C)(C)O3)cc2)O1.

What is the InChIKey of 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile?

The InChIKey is VRHSTGPRAOWWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N2O9S/c1-45(2)55-25-32(58-45)14-11-29-21-30(13-20-43(29)57-31-15-17-34(18-16-31)60(52,53,54)27-33-26-56-46(3,4)59-33)44(51)38-22-28(35-7-5-9-41(47)39(35)23-49)12-19-37(38)36-8-6-10-42(48)40(36)24-50/h5-10,12-13,15-22,32-33H,11,14,25-27H2,1-4H3,(H2,52,53,54).

What are the key properties of 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile?

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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile has a molecular weight of 836.91 g/mol, XLogP of 9.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-λ6-sulfanyl]phenoxy]benzoyl]phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).