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

C24H6F10O4 — CID 10940575

IUPACbis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c1
InChIInChI=1S/C24H6F10O4/c25-11-13(27)17(31)21(18(32)14(11)28)37-23(35)9-3-1-7-5-10(4-2-8(7)6-9)24(36)38-22-19(33)15(29)12(26)16(30)20(22)34/h1-6H
InChIKeyTYFGIKOLARGKSW-UHFFFAOYSA-N
MW548.29 g/mol
LogP6.67
Rot. Bonds4

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

bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate (PubChem CID 10940575) has the molecular formula C24H6F10O4 and a molecular weight of 548.29 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate
PubChem CID10940575
Molecular FormulaC24H6F10O4
Molecular Weight548.29 g/mol
Exact Mass548.01
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c1
InChIInChI=1S/C24H6F10O4/c25-11-13(27)17(31)21(18(32)14(11)28)37-23(35)9-3-1-7-5-10(4-2-8(7)6-9)24(36)38-22-19(33)15(29)12(26)16(30)20(22)34/h1-6H
InChIKeyTYFGIKOLARGKSW-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 56.67
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) naphthalene-2,6-dicarboxylate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate (CID 10940575) is bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate?
The InChIKey is TYFGIKOLARGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6F10O4/c25-11-13(27)17(31)21(18(32)14(11)28)37-23(35)9-3-1-7-5-10(4-2-8(7)6-9)24(36)38-22-19(33)15(29)12(26)16(30)20(22)34/h1-6H.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate?
bis(2,3,4,5,6-pentafluorophenyl) naphthalene-2,6-dicarboxylate has a molecular weight of 548.29 g/mol, XLogP of 6.67, 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) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 10940575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).