[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate

C40H45F3O8 — CID 158472550

IUPAC[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate
SMILESCc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OC(C)C(F)(F)F)C(OC(=O)c3cc(C)cc(C)c3C)C2)c1
InChIInChI=1S/C40H45F3O8/c1-19-11-22(4)25(7)30(14-19)36(44)49-29-17-33(50-37(45)31-15-20(2)12-23(5)26(31)8)35(39(47)48-28(10)40(41,42)43)34(18-29)51-38(46)32-16-21(3)13-24(6)27(32)9/h11-16,28-29,33-35H,17-18H2,1-10H3
InChIKeyAXPAUDFRLLDWKQ-UHFFFAOYSA-N
MW710.79 g/mol
LogP8.34
Rot. Bonds8

About [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate

[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate (PubChem CID 158472550) has the molecular formula C40H45F3O8 and a molecular weight of 710.79 g/mol. Its IUPAC name is [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate
PubChem CID158472550
Molecular FormulaC40H45F3O8
Molecular Weight710.79 g/mol
Exact Mass710.31
IUPAC Name[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate
SMILESCc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OC(C)C(F)(F)F)C(OC(=O)c3cc(C)cc(C)c3C)C2)c1
InChIInChI=1S/C40H45F3O8/c1-19-11-22(4)25(7)30(14-19)36(44)49-29-17-33(50-37(45)31-15-20(2)12-23(5)26(31)8)35(39(47)48-28(10)40(41,42)43)34(18-29)51-38(46)32-16-21(3)13-24(6)27(32)9/h11-16,28-29,33-35H,17-18H2,1-10H3
InChIKeyAXPAUDFRLLDWKQ-UHFFFAOYSA-N
XLogP8.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate?
The IUPAC name of [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate (CID 158472550) is [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate.
What is the SMILES notation for [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate?
The canonical SMILES for [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate is Cc1cc(C)c(C)c(C(=O)OC2CC(OC(=O)c3cc(C)cc(C)c3C)C(C(=O)OC(C)C(F)(F)F)C(OC(=O)c3cc(C)cc(C)c3C)C2)c1.
What is the InChIKey of [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate?
The InChIKey is AXPAUDFRLLDWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3O8/c1-19-11-22(4)25(7)30(14-19)36(44)49-29-17-33(50-37(45)31-15-20(2)12-23(5)26(31)8)35(39(47)48-28(10)40(41,42)43)34(18-29)51-38(46)32-16-21(3)13-24(6)27(32)9/h11-16,28-29,33-35H,17-18H2,1-10H3.
What are the key properties of [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate?
[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate has a molecular weight of 710.79 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate is sourced from PubChem (CID 158472550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).