(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate

C15H7F5O2 — CID 101245018

IUPAC(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate
SMILESC=c1ccc(=C)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H7F5O2/c1-6-3-4-7(2)8(5-6)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H2
InChIKeyJSIGYOXEOPFUKJ-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.42
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate (PubChem CID 101245018) has the molecular formula C15H7F5O2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate
PubChem CID101245018
Molecular FormulaC15H7F5O2
Molecular Weight314.21 g/mol
Exact Mass314.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate
SMILESC=c1ccc(=C)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H7F5O2/c1-6-3-4-7(2)8(5-6)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H2
InChIKeyJSIGYOXEOPFUKJ-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate (CID 101245018) is (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate is C=c1ccc(=C)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate?
The InChIKey is JSIGYOXEOPFUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O2/c1-6-3-4-7(2)8(5-6)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate has a molecular weight of 314.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 101245018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).