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

C20H23F3O5 — CID 132558750

IUPACdipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate
SMILESCC(C)OC(=O)C(=O)CC(/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H23F3O5/c1-12(2)27-18(25)15(11-17(24)19(26)28-13(3)4)8-5-14-6-9-16(10-7-14)20(21,22)23/h5-10,12-13,15H,11H2,1-4H3/b8-5+
InChIKeyVHJDPZSTXNKRMF-VMPITWQZSA-N
MW400.39 g/mol
LogP4.20
Rot. Bonds8

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

dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate (PubChem CID 132558750) has the molecular formula C20H23F3O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate
PubChem CID132558750
Molecular FormulaC20H23F3O5
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Namedipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate
SMILESCC(C)OC(=O)C(=O)CC(/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H23F3O5/c1-12(2)27-18(25)15(11-17(24)19(26)28-13(3)4)8-5-14-6-9-16(10-7-14)20(21,22)23/h5-10,12-13,15H,11H2,1-4H3/b8-5+
InChIKeyVHJDPZSTXNKRMF-VMPITWQZSA-N
XLogP4.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355525
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 2486859

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate?
The IUPAC name of dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate (CID 132558750) is dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate.
What is the SMILES notation for dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate?
The canonical SMILES for dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate is CC(C)OC(=O)C(=O)CC(/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate?
The InChIKey is VHJDPZSTXNKRMF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H23F3O5/c1-12(2)27-18(25)15(11-17(24)19(26)28-13(3)4)8-5-14-6-9-16(10-7-14)20(21,22)23/h5-10,12-13,15H,11H2,1-4H3/b8-5+.
What are the key properties of dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate?
dipropan-2-yl 2-oxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate has a molecular weight of 400.39 g/mol, XLogP of 4.20, 8 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-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pentanedioate is sourced from PubChem (CID 132558750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).