bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate

C20H6F10O4 — CID 11113846

IUPACbis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)C1=CC=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C20H6F10O4/c21-7-9(23)13(27)17(14(28)10(7)24)33-19(31)5-1-2-6(4-3-5)20(32)34-18-15(29)11(25)8(22)12(26)16(18)30/h1-2H,3-4H2
InChIKeyOZMDDANLSRHYCK-UHFFFAOYSA-N
MW500.24 g/mol
LogP5.24
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate

bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate (PubChem CID 11113846) has the molecular formula C20H6F10O4 and a molecular weight of 500.24 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate
PubChem CID11113846
Molecular FormulaC20H6F10O4
Molecular Weight500.24 g/mol
Exact Mass500.01
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)C1=CC=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C20H6F10O4/c21-7-9(23)13(27)17(14(28)10(7)24)33-19(31)5-1-2-6(4-3-5)20(32)34-18-15(29)11(25)8(22)12(26)16(18)30/h1-2H,3-4H2
InChIKeyOZMDDANLSRHYCK-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.24
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
CID 87414816
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
(2,3,4,5,6-pentafluorophenyl) 3,6-dimethylidenecyclohexa-1,4-diene-1-carboxylate
CID 101245018
ethane;1-(4-fluorocyclohexa-1,3-dien-1-yl)ethanone
CID 143443539
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
CID 172692488
CID 172692488

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate (CID 11113846) is bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)C1=CC=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate?
The InChIKey is OZMDDANLSRHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F10O4/c21-7-9(23)13(27)17(14(28)10(7)24)33-19(31)5-1-2-6(4-3-5)20(32)34-18-15(29)11(25)8(22)12(26)16(18)30/h1-2H,3-4H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate?
bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate has a molecular weight of 500.24 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) cyclohexa-1,3-diene-1,4-dicarboxylate is sourced from PubChem (CID 11113846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).