4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate

C24H26ClF3O4 — CID 90079893

IUPAC4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26ClF3O4/c1-23(2,3)32-22(30)20(17-9-11-18(25)12-10-17)19(13-14-24(26,27)28)21(29)31-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3
InChIKeyCYALAVRGUOIXQE-UHFFFAOYSA-N
MW470.92 g/mol
LogP6.47
Rot. Bonds8

About 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate

4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate (PubChem CID 90079893) has the molecular formula C24H26ClF3O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
PubChem CID90079893
Molecular FormulaC24H26ClF3O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26ClF3O4/c1-23(2,3)32-22(30)20(17-9-11-18(25)12-10-17)19(13-14-24(26,27)28)21(29)31-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3
InChIKeyCYALAVRGUOIXQE-UHFFFAOYSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate (CID 90079893) is 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate is CC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate?
The InChIKey is CYALAVRGUOIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3O4/c1-23(2,3)32-22(30)20(17-9-11-18(25)12-10-17)19(13-14-24(26,27)28)21(29)31-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate?
4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate has a molecular weight of 470.92 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate is sourced from PubChem (CID 90079893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).