diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid

C24H22F6O10 — CID 87554932

IUPACdiethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC(F)(F)F)c1.O=C(O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H15F3O5.C10H7F3O5/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)22-14(15,16)17;11-10(12,13)18-6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-8,11H,3-4H2,1-2H3;1-4,7H,(H,14,15)(H,16,17)
InChIKeyLMRNORSDAJKNGY-UHFFFAOYSA-N
MW584.42 g/mol
LogP4.63
Rot. Bonds10

About diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid

diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid (PubChem CID 87554932) has the molecular formula C24H22F6O10 and a molecular weight of 584.42 g/mol. Its IUPAC name is diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid.

Molecular Properties

Compound Namediethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
PubChem CID87554932
Molecular FormulaC24H22F6O10
Molecular Weight584.42 g/mol
Exact Mass584.11
IUPAC Namediethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC(F)(F)F)c1.O=C(O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H15F3O5.C10H7F3O5/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)22-14(15,16)17;11-10(12,13)18-6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-8,11H,3-4H2,1-2H3;1-4,7H,(H,14,15)(H,16,17)
InChIKeyLMRNORSDAJKNGY-UHFFFAOYSA-N
XLogP4.63
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104777

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid?
The IUPAC name of diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid (CID 87554932) is diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid.
What is the SMILES notation for diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid?
The canonical SMILES for diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid is CCOC(=O)C(C(=O)OCC)c1cccc(OC(F)(F)F)c1.O=C(O)C(C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid?
The InChIKey is LMRNORSDAJKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5.C10H7F3O5/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)22-14(15,16)17;11-10(12,13)18-6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-8,11H,3-4H2,1-2H3;1-4,7H,(H,14,15)(H,16,17).
What are the key properties of diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid?
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid has a molecular weight of 584.42 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid is sourced from PubChem (CID 87554932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).