bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate

C24H12F10O4 — CID 91732043

IUPACbis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H12F10O4/c1-7(11-13(25)17(29)21(33)18(30)14(11)26)37-23(35)9-3-5-10(6-4-9)24(36)38-8(2)12-15(27)19(31)22(34)20(32)16(12)28/h3-8H,1-2H3
InChIKeyVTXNWHSDQPMDLB-UHFFFAOYSA-N
MW554.34 g/mol
LogP6.91
Rot. Bonds6

About bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate

bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate (PubChem CID 91732043) has the molecular formula C24H12F10O4 and a molecular weight of 554.34 g/mol. Its IUPAC name is bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
PubChem CID91732043
Molecular FormulaC24H12F10O4
Molecular Weight554.34 g/mol
Exact Mass554.06
IUPAC Namebis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H12F10O4/c1-7(11-13(25)17(29)21(33)18(30)14(11)26)37-23(35)9-3-5-10(6-4-9)24(36)38-8(2)12-15(27)19(31)22(34)20(32)16(12)28/h3-8H,1-2H3
InChIKeyVTXNWHSDQPMDLB-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.34
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate (CID 91732043) is bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate is CC(OC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?
The InChIKey is VTXNWHSDQPMDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F10O4/c1-7(11-13(25)17(29)21(33)18(30)14(11)26)37-23(35)9-3-5-10(6-4-9)24(36)38-8(2)12-15(27)19(31)22(34)20(32)16(12)28/h3-8H,1-2H3.
What are the key properties of bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?
bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 554.34 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91732043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).