dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

C25H21F3O4 — CID 10503338

IUPACdibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESO=C(OCc1ccccc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H21F3O4/c26-25(27,28)21-13-7-12-20(14-21)15-22(23(29)31-16-18-8-3-1-4-9-18)24(30)32-17-19-10-5-2-6-11-19/h1-14,22H,15-17H2
InChIKeyZWZMKRJZCXGSHT-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.35
Rot. Bonds8

About dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 10503338) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID10503338
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Namedibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESO=C(OCc1ccccc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H21F3O4/c26-25(27,28)21-13-7-12-20(14-21)15-22(23(29)31-16-18-8-3-1-4-9-18)24(30)32-17-19-10-5-2-6-11-19/h1-14,22H,15-17H2
InChIKeyZWZMKRJZCXGSHT-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 23276632
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (CID 10503338) is dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is O=C(OCc1ccccc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is ZWZMKRJZCXGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4/c26-25(27,28)21-13-7-12-20(14-21)15-22(23(29)31-16-18-8-3-1-4-9-18)24(30)32-17-19-10-5-2-6-11-19/h1-14,22H,15-17H2.
What are the key properties of dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 442.43 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 10503338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).