1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate

C13H8Cl3F3O4 — CID 91731963

IUPAC1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
SMILESCC(OC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H8Cl3F3O4/c1-6(13(17,18)19)22-10(20)2-3-11(21)23-12-8(15)4-7(14)5-9(12)16/h2-6H,1H3/b3-2+
InChIKeyQICJDILZYKHBSN-NSCUHMNNSA-N
MW391.56 g/mol
LogP4.60
Rot. Bonds4

About 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate

1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate (PubChem CID 91731963) has the molecular formula C13H8Cl3F3O4 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
PubChem CID91731963
Molecular FormulaC13H8Cl3F3O4
Molecular Weight391.56 g/mol
Exact Mass389.94
IUPAC Name1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate
SMILESCC(OC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C13H8Cl3F3O4/c1-6(13(17,18)19)22-10(20)2-3-11(21)23-12-8(15)4-7(14)5-9(12)16/h2-6H,1H3/b3-2+
InChIKeyQICJDILZYKHBSN-NSCUHMNNSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate (CID 91731963) is 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate is CC(OC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate?
The InChIKey is QICJDILZYKHBSN-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H8Cl3F3O4/c1-6(13(17,18)19)22-10(20)2-3-11(21)23-12-8(15)4-7(14)5-9(12)16/h2-6H,1H3/b3-2+.
What are the key properties of 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate?
1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate has a molecular weight of 391.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4,6-trichlorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 91731963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).