1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

C17H17F3O4 — CID 72701380

IUPAC1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4/c1-5-24-16(22)11(3)14(10(2)15(21)23-4)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1
InChIKeyJZCLWMKNTRRFIQ-CQSZACIVSA-N
MW342.31 g/mol
LogP3.64
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 72701380) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
PubChem CID72701380
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3O4/c1-5-24-16(22)11(3)14(10(2)15(21)23-4)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1
InChIKeyJZCLWMKNTRRFIQ-CQSZACIVSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
ethyl 2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
CID 61499161
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (CID 72701380) is 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is C=C(C(=O)OC)[C@H](C(=C)C(=O)OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is JZCLWMKNTRRFIQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F3O4/c1-5-24-16(22)11(3)14(10(2)15(21)23-4)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-3,5H2,1,4H3/t14-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 342.31 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 72701380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).