[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate

C42H21F6NO4 — CID 144581650

About [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate

[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate (PubChem CID 144581650) has the molecular formula C42H21F6NO4 and a molecular weight of 717.62 g/mol. Its IUPAC name is [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
• PubChem CID: 144581650
• Molecular Formula: C42H21F6NO4
• Molecular Weight: 717.62 g/mol
• Exact Mass: 717.14
• IUPAC Name: [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
• SMILES: C#Cc1ccc(-c2ccc(OC(=O)c3ccc(Cc4ccc(C(=O)Oc5ccc(-c6ccc(C#N)c(F)c6)c(F)c5)c(F)c4)cc3F)cc2F)cc1F
• InChI: InChI=1S/C42H21F6NO4/c1-2-25-5-6-26(18-35(25)43)31-13-9-29(20-39(31)47)52-41(50)33-11-3-23(16-37(33)45)15-24-4-12-34(38(46)17-24)42(51)53-30-10-14-32(40(48)21-30)27-7-8-28(22-49)36(44)19-27/h1,3-14,16-21H,15H2
• InChIKey: DXVAAQVBYORNTN-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.62
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate?

The IUPAC name of [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate (CID 144581650) is [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate.

What is the SMILES notation for [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate?

The canonical SMILES for [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate is C#Cc1ccc(-c2ccc(OC(=O)c3ccc(Cc4ccc(C(=O)Oc5ccc(-c6ccc(C#N)c(F)c6)c(F)c5)c(F)c4)cc3F)cc2F)cc1F.

What is the InChIKey of [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate?

The InChIKey is DXVAAQVBYORNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21F6NO4/c1-2-25-5-6-26(18-35(25)43)31-13-9-29(20-39(31)47)52-41(50)33-11-3-23(16-37(33)45)15-24-4-12-34(38(46)17-24)42(51)53-30-10-14-32(40(48)21-30)27-7-8-28(22-49)36(44)19-27/h1,3-14,16-21H,15H2.

What are the key properties of [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate?

[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate has a molecular weight of 717.62 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 144581650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).