1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate

C67H35F12NO8 — CID 158591020

About 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate (PubChem CID 158591020) has the molecular formula C67H35F12NO8 and a molecular weight of 1209.99 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate
• PubChem CID: 158591020
• Molecular Formula: C67H35F12NO8
• Molecular Weight: 1209.99 g/mol
• Exact Mass: 1209.22
• IUPAC Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate
• SMILES: N#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3)cc2F)cc1F.O=C(CC(=O)Oc1ccc(-c2ccc(F)c(F)c2)c(F)c1)Oc1ccc(-c2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1
• InChI: InChI=1S/C34H17F6NO4.C33H18F6O4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21;34-26-11-5-20(13-30(26)38)18-1-3-19(4-2-18)24-9-7-22(15-28(24)36)42-32(40)17-33(41)43-23-8-10-25(29(37)16-23)21-6-12-27(35)31(39)14-21/h1-15H,16H2;1-16H,17H2
• InChIKey: HULFKZILIMZVDK-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 128.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.99
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate?

The IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate (CID 158591020) is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate.

What is the SMILES notation for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate?

The canonical SMILES for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate is N#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3)cc2F)cc1F.O=C(CC(=O)Oc1ccc(-c2ccc(F)c(F)c2)c(F)c1)Oc1ccc(-c2ccc(-c3ccc(F)c(F)c3)cc2)c(F)c1.

What is the InChIKey of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate?

The InChIKey is HULFKZILIMZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F6NO4.C33H18F6O4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21;34-26-11-5-20(13-30(26)38)18-1-3-19(4-2-18)24-9-7-22(15-28(24)36)42-32(40)17-33(41)43-23-8-10-25(29(37)16-23)21-6-12-27(35)31(39)14-21/h1-15H,16H2;1-16H,17H2.

What are the key properties of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate?

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate has a molecular weight of 1209.99 g/mol, XLogP of 16.72, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate is sourced from PubChem (CID 158591020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).