bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate

C25H32F2O5 — CID 67160392

IUPACbis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate
SMILESCOc1cc(C(F)OC(=O)OC(F)c2cc(OC)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32F2O5/c1-24(2,3)17-9-15(11-19(13-17)29-7)21(26)31-23(28)32-22(27)16-10-18(25(4,5)6)14-20(12-16)30-8/h9-14,21-22H,1-8H3
InChIKeyAYRWHFLEOZECMA-UHFFFAOYSA-N
MW450.52 g/mol
LogP7.09
Rot. Bonds6

About bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate

bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate (PubChem CID 67160392) has the molecular formula C25H32F2O5 and a molecular weight of 450.52 g/mol. Its IUPAC name is bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate.

Molecular Properties

Compound Namebis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate
PubChem CID67160392
Molecular FormulaC25H32F2O5
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Namebis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate
SMILESCOc1cc(C(F)OC(=O)OC(F)c2cc(OC)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32F2O5/c1-24(2,3)17-9-15(11-19(13-17)29-7)21(26)31-23(28)32-22(27)16-10-18(25(4,5)6)14-20(12-16)30-8/h9-14,21-22H,1-8H3
InChIKeyAYRWHFLEOZECMA-UHFFFAOYSA-N
XLogP7.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate?
The IUPAC name of bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate (CID 67160392) is bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate.
What is the SMILES notation for bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate?
The canonical SMILES for bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate is COc1cc(C(F)OC(=O)OC(F)c2cc(OC)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate?
The InChIKey is AYRWHFLEOZECMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O5/c1-24(2,3)17-9-15(11-19(13-17)29-7)21(26)31-23(28)32-22(27)16-10-18(25(4,5)6)14-20(12-16)30-8/h9-14,21-22H,1-8H3.
What are the key properties of bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate?
bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate has a molecular weight of 450.52 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-tert-butyl-5-methoxyphenyl)-fluoromethyl] carbonate is sourced from PubChem (CID 67160392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).