bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate

C25H25F7O4 — CID 168861327

IUPACbis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate
SMILESCC(OC(=O)CCC(CC(F)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F7O4/c1-16(18-9-5-3-6-10-18)35-21(33)14-13-20(15-23(26,24(27,28)29)25(30,31)32)22(34)36-17(2)19-11-7-4-8-12-19/h3-12,16-17,20H,13-15H2,1-2H3
InChIKeyNCOSSDUDDNYCKY-UHFFFAOYSA-N
MW522.46 g/mol
LogP7.21
Rot. Bonds10

About bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate

bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate (PubChem CID 168861327) has the molecular formula C25H25F7O4 and a molecular weight of 522.46 g/mol. Its IUPAC name is bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate.

Molecular Properties

Compound Namebis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate
PubChem CID168861327
Molecular FormulaC25H25F7O4
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Namebis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate
SMILESCC(OC(=O)CCC(CC(F)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F7O4/c1-16(18-9-5-3-6-10-18)35-21(33)14-13-20(15-23(26,24(27,28)29)25(30,31)32)22(34)36-17(2)19-11-7-4-8-12-19/h3-12,16-17,20H,13-15H2,1-2H3
InChIKeyNCOSSDUDDNYCKY-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate?
The IUPAC name of bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate (CID 168861327) is bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate.
What is the SMILES notation for bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate?
The canonical SMILES for bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate is CC(OC(=O)CCC(CC(F)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate?
The InChIKey is NCOSSDUDDNYCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7O4/c1-16(18-9-5-3-6-10-18)35-21(33)14-13-20(15-23(26,24(27,28)29)25(30,31)32)22(34)36-17(2)19-11-7-4-8-12-19/h3-12,16-17,20H,13-15H2,1-2H3.
What are the key properties of bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate?
bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate has a molecular weight of 522.46 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate is sourced from PubChem (CID 168861327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).