(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate

C20H12ClF4IO7 — CID 140935127

IUPAC(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
SMILESCOc1ccc(I(O[Cl+3]([O-])([O-])[O-])c2ccc(C(=O)Oc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C20H12ClF4IO7/c1-31-14-8-6-13(7-9-14)26(33-21(28,29)30)12-4-2-11(3-5-12)20(27)32-19-17(24)15(22)10-16(23)18(19)25/h2-10H,1H3
InChIKeyQJLVEEDKIODTHF-UHFFFAOYSA-N
MW602.66 g/mol
LogP1.85
Rot. Bonds7

About (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate

(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate (PubChem CID 140935127) has the molecular formula C20H12ClF4IO7 and a molecular weight of 602.66 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
PubChem CID140935127
Molecular FormulaC20H12ClF4IO7
Molecular Weight602.66 g/mol
Exact Mass601.93
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
SMILESCOc1ccc(I(O[Cl+3]([O-])([O-])[O-])c2ccc(C(=O)Oc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C20H12ClF4IO7/c1-31-14-8-6-13(7-9-14)26(33-21(28,29)30)12-4-2-11(3-5-12)20(27)32-19-17(24)15(22)10-16(23)18(19)25/h2-10H,1H3
InChIKeyQJLVEEDKIODTHF-UHFFFAOYSA-N
XLogP1.85
TPSA113.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.66
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693772
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
CID 121361179
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
naphthalen-2-yl 4-methoxybenzoate
CID 532400

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate (CID 140935127) is (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate is COc1ccc(I(O[Cl+3]([O-])([O-])[O-])c2ccc(C(=O)Oc3c(F)c(F)cc(F)c3F)cc2)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate?
The InChIKey is QJLVEEDKIODTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4IO7/c1-31-14-8-6-13(7-9-14)26(33-21(28,29)30)12-4-2-11(3-5-12)20(27)32-19-17(24)15(22)10-16(23)18(19)25/h2-10H,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate?
(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate has a molecular weight of 602.66 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate is sourced from PubChem (CID 140935127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).