propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate

C23H20F6O4 — CID 23863712

IUPACpropan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)OC(=O)/C=C1/C[C@@H](c2cccc(C(F)(F)F)c2)O[C@@H](c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H20F6O4/c1-13(2)31-20(30)12-18-11-19(14-5-3-7-16(9-14)22(24,25)26)33-21(32-18)15-6-4-8-17(10-15)23(27,28)29/h3-10,12-13,19,21H,11H2,1-2H3/b18-12-/t19-,21-/m0/s1
InChIKeyLUZKIDVBCVMSIH-YYTVTGCCSA-N
MW474.40 g/mol
LogP6.74
Rot. Bonds4

About propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate

propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate (PubChem CID 23863712) has the molecular formula C23H20F6O4 and a molecular weight of 474.40 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate
PubChem CID23863712
Molecular FormulaC23H20F6O4
Molecular Weight474.40 g/mol
Exact Mass474.13
IUPAC Namepropan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)OC(=O)/C=C1/C[C@@H](c2cccc(C(F)(F)F)c2)O[C@@H](c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H20F6O4/c1-13(2)31-20(30)12-18-11-19(14-5-3-7-16(9-14)22(24,25)26)33-21(32-18)15-6-4-8-17(10-15)23(27,28)29/h3-10,12-13,19,21H,11H2,1-2H3/b18-12-/t19-,21-/m0/s1
InChIKeyLUZKIDVBCVMSIH-YYTVTGCCSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate?
The IUPAC name of propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate (CID 23863712) is propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate.
What is the SMILES notation for propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate?
The canonical SMILES for propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate is CC(C)OC(=O)/C=C1/C[C@@H](c2cccc(C(F)(F)F)c2)O[C@@H](c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate?
The InChIKey is LUZKIDVBCVMSIH-YYTVTGCCSA-N. The full InChI is InChI=1S/C23H20F6O4/c1-13(2)31-20(30)12-18-11-19(14-5-3-7-16(9-14)22(24,25)26)33-21(32-18)15-6-4-8-17(10-15)23(27,28)29/h3-10,12-13,19,21H,11H2,1-2H3/b18-12-/t19-,21-/m0/s1.
What are the key properties of propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate?
propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate has a molecular weight of 474.40 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate is sourced from PubChem (CID 23863712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).