ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate

C14H13F3O4 — CID 98044853

IUPACethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(=O)[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O4/c1-3-21-13(20)12(19)8(2)11(18)9-4-6-10(7-5-9)14(15,16)17/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyVOYYSKVIYBQRRG-QMMMGPOBSA-N
MW302.25 g/mol
LogP2.66
Rot. Bonds5

About ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate

ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 98044853) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID98044853
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Nameethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(=O)[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O4/c1-3-21-13(20)12(19)8(2)11(18)9-4-6-10(7-5-9)14(15,16)17/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyVOYYSKVIYBQRRG-QMMMGPOBSA-N
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
CID 69196430
CID 69196430
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803727
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
CID 54803726
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate (CID 98044853) is ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C(=O)[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is VOYYSKVIYBQRRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-3-21-13(20)12(19)8(2)11(18)9-4-6-10(7-5-9)14(15,16)17/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate?
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 302.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 98044853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).