bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate

C18H10F8O4 — CID 163414735

IUPACbis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate
SMILESC[C@@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H10F8O4/c1-6(18(28)30-17-14(25)9(21)5-10(22)15(17)26)2-3-11(27)29-16-12(23)7(19)4-8(20)13(16)24/h4-6H,2-3H2,1H3/t6-/m0/s1
InChIKeyADKUNGDYCJRGGP-LURJTMIESA-N
MW442.26 g/mol
LogP4.73
Rot. Bonds6

About bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate

bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate (PubChem CID 163414735) has the molecular formula C18H10F8O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate.

Molecular Properties

Compound Namebis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate
PubChem CID163414735
Molecular FormulaC18H10F8O4
Molecular Weight442.26 g/mol
Exact Mass442.05
IUPAC Namebis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate
SMILESC[C@@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H10F8O4/c1-6(18(28)30-17-14(25)9(21)5-10(22)15(17)26)2-3-11(27)29-16-12(23)7(19)4-8(20)13(16)24/h4-6H,2-3H2,1H3/t6-/m0/s1
InChIKeyADKUNGDYCJRGGP-LURJTMIESA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate 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(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate?
The IUPAC name of bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate (CID 163414735) is bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate.
What is the SMILES notation for bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate?
The canonical SMILES for bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate is C[C@@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate?
The InChIKey is ADKUNGDYCJRGGP-LURJTMIESA-N. The full InChI is InChI=1S/C18H10F8O4/c1-6(18(28)30-17-14(25)9(21)5-10(22)15(17)26)2-3-11(27)29-16-12(23)7(19)4-8(20)13(16)24/h4-6H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate?
bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate has a molecular weight of 442.26 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate is sourced from PubChem (CID 163414735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).