bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate

C21H6F10O4 — CID 11762969

IUPACbis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H6F10O4/c1-5-4-6(20(32)34-18-14(28)10(24)8(22)11(25)15(18)29)2-3-7(5)21(33)35-19-16(30)12(26)9(23)13(27)17(19)31/h2-4H,1H3
InChIKeyHVDDWUYBIAEIHW-UHFFFAOYSA-N
MW512.26 g/mol
LogP5.82
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate

bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate (PubChem CID 11762969) has the molecular formula C21H6F10O4 and a molecular weight of 512.26 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate
PubChem CID11762969
Molecular FormulaC21H6F10O4
Molecular Weight512.26 g/mol
Exact Mass512.01
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H6F10O4/c1-5-4-6(20(32)34-18-14(28)10(24)8(22)11(25)15(18)29)2-3-7(5)21(33)35-19-16(30)12(26)9(23)13(27)17(19)31/h2-4H,1H3
InChIKeyHVDDWUYBIAEIHW-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 55.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate (CID 11762969) is bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate is Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is HVDDWUYBIAEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6F10O4/c1-5-4-6(20(32)34-18-14(28)10(24)8(22)11(25)15(18)29)2-3-7(5)21(33)35-19-16(30)12(26)9(23)13(27)17(19)31/h2-4H,1H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate?
bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 512.26 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 11762969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).