4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

C15H14F4O4 — CID 91734651

IUPAC4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESCc1cc(C)cc(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H14F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h3-7,14H,8H2,1-2H3/b4-3+
InChIKeyUFTUQPATWXOULM-ONEGZZNKSA-N
MW334.27 g/mol
LogP3.21
Rot. Bonds6

About 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate

4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (PubChem CID 91734651) has the molecular formula C15H14F4O4 and a molecular weight of 334.27 g/mol. Its IUPAC name is 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
PubChem CID91734651
Molecular FormulaC15H14F4O4
Molecular Weight334.27 g/mol
Exact Mass334.08
IUPAC Name4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
SMILESCc1cc(C)cc(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H14F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h3-7,14H,8H2,1-2H3/b4-3+
InChIKeyUFTUQPATWXOULM-ONEGZZNKSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate (CID 91734651) is 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is Cc1cc(C)cc(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)F)c1.
What is the InChIKey of 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
The InChIKey is UFTUQPATWXOULM-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h3-7,14H,8H2,1-2H3/b4-3+.
What are the key properties of 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate?
4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate has a molecular weight of 334.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91734651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).