bis[1-(2,6-difluorophenyl)ethyl] butanedioate

C20H18F4O4 — CID 91722663

IUPACbis[1-(2,6-difluorophenyl)ethyl] butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)c1c(F)cccc1F)c1c(F)cccc1F
InChIInChI=1S/C20H18F4O4/c1-11(19-13(21)5-3-6-14(19)22)27-17(25)9-10-18(26)28-12(2)20-15(23)7-4-8-16(20)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLDWLFUWBXSCGHV-UHFFFAOYSA-N
MW398.35 g/mol
LogP4.93
Rot. Bonds7

About bis[1-(2,6-difluorophenyl)ethyl] butanedioate

bis[1-(2,6-difluorophenyl)ethyl] butanedioate (PubChem CID 91722663) has the molecular formula C20H18F4O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is bis[1-(2,6-difluorophenyl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[1-(2,6-difluorophenyl)ethyl] butanedioate
PubChem CID91722663
Molecular FormulaC20H18F4O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Namebis[1-(2,6-difluorophenyl)ethyl] butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)c1c(F)cccc1F)c1c(F)cccc1F
InChIInChI=1S/C20H18F4O4/c1-11(19-13(21)5-3-6-14(19)22)27-17(25)9-10-18(26)28-12(2)20-15(23)7-4-8-16(20)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLDWLFUWBXSCGHV-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2,6-difluorophenyl)ethyl] butanedioate?
The IUPAC name of bis[1-(2,6-difluorophenyl)ethyl] butanedioate (CID 91722663) is bis[1-(2,6-difluorophenyl)ethyl] butanedioate.
What is the SMILES notation for bis[1-(2,6-difluorophenyl)ethyl] butanedioate?
The canonical SMILES for bis[1-(2,6-difluorophenyl)ethyl] butanedioate is CC(OC(=O)CCC(=O)OC(C)c1c(F)cccc1F)c1c(F)cccc1F.
What is the InChIKey of bis[1-(2,6-difluorophenyl)ethyl] butanedioate?
The InChIKey is LDWLFUWBXSCGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O4/c1-11(19-13(21)5-3-6-14(19)22)27-17(25)9-10-18(26)28-12(2)20-15(23)7-4-8-16(20)24/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of bis[1-(2,6-difluorophenyl)ethyl] butanedioate?
bis[1-(2,6-difluorophenyl)ethyl] butanedioate has a molecular weight of 398.35 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2,6-difluorophenyl)ethyl] butanedioate is sourced from PubChem (CID 91722663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).