(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate

C22H23F3O5 — CID 57070494

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(C(=O)OCC1COC(C)(C)O1)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3O5/c1-20(2)29-14-18(30-20)13-28-19(26)21(27-3,15-8-5-4-6-9-15)16-10-7-11-17(12-16)22(23,24)25/h4-12,18H,13-14H2,1-3H3
InChIKeyPIBSCATYUZCWRQ-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.29
Rot. Bonds6

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 57070494) has the molecular formula C22H23F3O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID57070494
Molecular FormulaC22H23F3O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(C(=O)OCC1COC(C)(C)O1)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3O5/c1-20(2)29-14-18(30-20)13-28-19(26)21(27-3,15-8-5-4-6-9-15)16-10-7-11-17(12-16)22(23,24)25/h4-12,18H,13-14H2,1-3H3
InChIKeyPIBSCATYUZCWRQ-UHFFFAOYSA-N
XLogP4.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate (CID 57070494) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate is COC(C(=O)OCC1COC(C)(C)O1)(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is PIBSCATYUZCWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5/c1-20(2)29-14-18(30-20)13-28-19(26)21(27-3,15-8-5-4-6-9-15)16-10-7-11-17(12-16)22(23,24)25/h4-12,18H,13-14H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 424.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 57070494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).