[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate

C19H10F8I2O4 — CID 101495540

IUPAC[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate
SMILESCC(C)(COC(=O)c1c(F)c(F)c(F)c(F)c1I)COC(=O)c1c(F)c(F)c(F)c(F)c1I
InChIInChI=1S/C19H10F8I2O4/c1-19(2,3-32-17(30)5-7(20)9(22)11(24)13(26)15(5)28)4-33-18(31)6-8(21)10(23)12(25)14(27)16(6)29/h3-4H2,1-2H3
InChIKeyZPSHDNYCXUJVDV-UHFFFAOYSA-N
MW708.08 g/mol
LogP6.05
Rot. Bonds6

About [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate

[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate (PubChem CID 101495540) has the molecular formula C19H10F8I2O4 and a molecular weight of 708.08 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate
PubChem CID101495540
Molecular FormulaC19H10F8I2O4
Molecular Weight708.08 g/mol
Exact Mass707.85
IUPAC Name[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate
SMILESCC(C)(COC(=O)c1c(F)c(F)c(F)c(F)c1I)COC(=O)c1c(F)c(F)c(F)c(F)c1I
InChIInChI=1S/C19H10F8I2O4/c1-19(2,3-32-17(30)5-7(20)9(22)11(24)13(26)15(5)28)4-33-18(31)6-8(21)10(23)12(25)14(27)16(6)29/h3-4H2,1-2H3
InChIKeyZPSHDNYCXUJVDV-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.08
LogP ≤ 56.05
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
CID 143972026
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 12687559
2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 89355584
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
2,3,4,5-tetrafluoro-6-[(4-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate
CID 171737153
bis(2,2-dimethylpropyl) 2,5-dimethylthiophene-3,4-dicarboxylate
CID 140513738
amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate
CID 87583096
diethyl 4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 139671291
1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 174259231

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate?
The IUPAC name of [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate (CID 101495540) is [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate.
What is the SMILES notation for [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate?
The canonical SMILES for [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate is CC(C)(COC(=O)c1c(F)c(F)c(F)c(F)c1I)COC(=O)c1c(F)c(F)c(F)c(F)c1I.
What is the InChIKey of [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate?
The InChIKey is ZPSHDNYCXUJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F8I2O4/c1-19(2,3-32-17(30)5-7(20)9(22)11(24)13(26)15(5)28)4-33-18(31)6-8(21)10(23)12(25)14(27)16(6)29/h3-4H2,1-2H3.
What are the key properties of [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate?
[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate has a molecular weight of 708.08 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate is sourced from PubChem (CID 101495540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).