dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate

C18H21F3O5 — CID 70677880

IUPACdipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESCC(C)OC(=O)C(=O)CC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O5/c1-10(2)25-16(23)14(9-15(22)17(24)26-11(3)4)12-5-7-13(8-6-12)18(19,20)21/h5-8,10-11,14H,9H2,1-4H3
InChIKeyRBXIZIVAVBGIQU-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.65
Rot. Bonds7

About dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate

dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 70677880) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate
PubChem CID70677880
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Namedipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESCC(C)OC(=O)C(=O)CC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O5/c1-10(2)25-16(23)14(9-15(22)17(24)26-11(3)4)12-5-7-13(8-6-12)18(19,20)21/h5-8,10-11,14H,9H2,1-4H3
InChIKeyRBXIZIVAVBGIQU-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate (CID 70677880) is dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate is CC(C)OC(=O)C(=O)CC(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is RBXIZIVAVBGIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O5/c1-10(2)25-16(23)14(9-15(22)17(24)26-11(3)4)12-5-7-13(8-6-12)18(19,20)21/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate?
dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 374.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-oxo-4-[4-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 70677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).