1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

C16H15F5O4 — CID 162404650

IUPAC1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H15F5O4/c1-4-25-14(23)15(17,18)12(9(2)13(22)24-3)10-5-7-11(8-6-10)16(19,20)21/h5-8,12H,2,4H2,1,3H3/t12-/m1/s1
InChIKeyDSWHRJVUFFNBBB-GFCCVEGCSA-N
MW366.28 g/mol
LogP3.72
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate

1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 162404650) has the molecular formula C16H15F5O4 and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
PubChem CID162404650
Molecular FormulaC16H15F5O4
Molecular Weight366.28 g/mol
Exact Mass366.09
IUPAC Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H15F5O4/c1-4-25-14(23)15(17,18)12(9(2)13(22)24-3)10-5-7-11(8-6-10)16(19,20)21/h5-8,12H,2,4H2,1,3H3/t12-/m1/s1
InChIKeyDSWHRJVUFFNBBB-GFCCVEGCSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.72
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

Dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1043742
2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid ethyl ester
CID 12997260
2-Phenylacrylic acid 2,2,3,3,3-pentafluoropropyl ester
CID 54262346
diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 10065211
Methyl 2-(4-(trifluoromethyl)phenyl)cyclohex-1-enecarboxylate
CID 44429210
Ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate
CID 134949375
Dimethyl 3-(4-fluorophenyl)pentanedioate
CID 11736903
Ethyl (1R,2R)-2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylate
CID 11817745
Ethyl 3-(4-(trifluoromethyl)phenyl)propanoate
CID 11858695
ethyl (E)-2-benzyl-3-fluoroprop-2-enoate
CID 13320079
Ethyl 2-benzyl-3,3-difluoroacrylate
CID 13561303
Ethyl 2-(4-(trifluoromethyl)phenyl)propanoate
CID 15062351

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate (CID 162404650) is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is C=C(C(=O)OC)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is DSWHRJVUFFNBBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F5O4/c1-4-25-14(23)15(17,18)12(9(2)13(22)24-3)10-5-7-11(8-6-10)16(19,20)21/h5-8,12H,2,4H2,1,3H3/t12-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate?
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 366.28 g/mol, XLogP of 3.72, 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 (3S)-2,2-difluoro-4-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 162404650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).