(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate

C22H14F4O3 — CID 156568508

IUPAC(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate
SMILESC=Cc1c(F)c(F)c(OC(=O)C2C=CC(C(=O)c3ccccc3)=CC2)c(F)c1F
InChIInChI=1S/C22H14F4O3/c1-2-15-16(23)18(25)21(19(26)17(15)24)29-22(28)14-10-8-13(9-11-14)20(27)12-6-4-3-5-7-12/h2-10,14H,1,11H2
InChIKeyGXEZEBTWBFRZIA-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.18
Rot. Bonds5

About (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate

(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 156568508) has the molecular formula C22H14F4O3 and a molecular weight of 402.34 g/mol. Its IUPAC name is (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate
PubChem CID156568508
Molecular FormulaC22H14F4O3
Molecular Weight402.34 g/mol
Exact Mass402.09
IUPAC Name(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate
SMILESC=Cc1c(F)c(F)c(OC(=O)C2C=CC(C(=O)c3ccccc3)=CC2)c(F)c1F
InChIInChI=1S/C22H14F4O3/c1-2-15-16(23)18(25)21(19(26)17(15)24)29-22(28)14-10-8-13(9-11-14)20(27)12-6-4-3-5-7-12/h2-10,14H,1,11H2
InChIKeyGXEZEBTWBFRZIA-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate (CID 156568508) is (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate is C=Cc1c(F)c(F)c(OC(=O)C2C=CC(C(=O)c3ccccc3)=CC2)c(F)c1F.
What is the InChIKey of (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GXEZEBTWBFRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4O3/c1-2-15-16(23)18(25)21(19(26)17(15)24)29-22(28)14-10-8-13(9-11-14)20(27)12-6-4-3-5-7-12/h2-10,14H,1,11H2.
What are the key properties of (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate?
(4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 402.34 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2,3,5,6-tetrafluorophenyl) 4-benzoylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 156568508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).