bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate

C24H12F18O4 — CID 130220137

IUPACbis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H12F18O4/c1-2-3-10(17(43)45-15-11(21(31,32)33)4-8(19(25,26)27)5-12(15)22(34,35)36)18(44)46-16-13(23(37,38)39)6-9(20(28,29)30)7-14(16)24(40,41)42/h4-7,10H,2-3H2,1H3
InChIKeyIZCSGGWMCIGQBD-UHFFFAOYSA-N
MW706.32 g/mol
LogP9.73
Rot. Bonds6

About bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate

bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate (PubChem CID 130220137) has the molecular formula C24H12F18O4 and a molecular weight of 706.32 g/mol. Its IUPAC name is bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate.

Molecular Properties

Compound Namebis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate
PubChem CID130220137
Molecular FormulaC24H12F18O4
Molecular Weight706.32 g/mol
Exact Mass706.04
IUPAC Namebis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H12F18O4/c1-2-3-10(17(43)45-15-11(21(31,32)33)4-8(19(25,26)27)5-12(15)22(34,35)36)18(44)46-16-13(23(37,38)39)6-9(20(28,29)30)7-14(16)24(40,41)42/h4-7,10H,2-3H2,1H3
InChIKeyIZCSGGWMCIGQBD-UHFFFAOYSA-N
XLogP9.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.32
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate?
The IUPAC name of bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate (CID 130220137) is bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate.
What is the SMILES notation for bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate?
The canonical SMILES for bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate is CCCC(C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate?
The InChIKey is IZCSGGWMCIGQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F18O4/c1-2-3-10(17(43)45-15-11(21(31,32)33)4-8(19(25,26)27)5-12(15)22(34,35)36)18(44)46-16-13(23(37,38)39)6-9(20(28,29)30)7-14(16)24(40,41)42/h4-7,10H,2-3H2,1H3.
What are the key properties of bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate?
bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate has a molecular weight of 706.32 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate is sourced from PubChem (CID 130220137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).