(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate

C35H32F5O4P — CID 130443680

About (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate

(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate (PubChem CID 130443680) has the molecular formula C35H32F5O4P and a molecular weight of 642.60 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate.

Molecular Properties

• Compound Name: (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
• PubChem CID: 130443680
• Molecular Formula: C35H32F5O4P
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.20
• IUPAC Name: (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
• SMILES: O=C(Oc1cc(F)c(F)c(F)c1)c1ccc(CCCCCCCCCc2ccc(C(=O)Oc3cc(F)c(P)c(F)c3)cc2)cc1
• InChI: InChI=1S/C35H32F5O4P/c36-28-18-26(19-29(37)32(28)40)43-34(41)24-14-10-22(11-15-24)8-6-4-2-1-3-5-7-9-23-12-16-25(17-13-23)35(42)44-27-20-30(38)33(45)31(39)21-27/h10-21H,1-9,45H2
• InChIKey: MZXHZKHFBGYHIK-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate?

The IUPAC name of (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate (CID 130443680) is (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate.

What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate?

The canonical SMILES for (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate is O=C(Oc1cc(F)c(F)c(F)c1)c1ccc(CCCCCCCCCc2ccc(C(=O)Oc3cc(F)c(P)c(F)c3)cc2)cc1.

What is the InChIKey of (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate?

The InChIKey is MZXHZKHFBGYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F5O4P/c36-28-18-26(19-29(37)32(28)40)43-34(41)24-14-10-22(11-15-24)8-6-4-2-1-3-5-7-9-23-12-16-25(17-13-23)35(42)44-27-20-30(38)33(45)31(39)21-27/h10-21H,1-9,45H2.

What are the key properties of (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate?

(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate has a molecular weight of 642.60 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate is sourced from PubChem (CID 130443680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).