2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone

C44H22F22I2N2O5 — CID 158073327

IUPAC2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone
SMILESO=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C22H11F11INO3.C22H11F11INO2/c23-18(24)38-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35(15)37;23-18(24)37-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35-15/h1-8,18H,9H2;1-8,18H,9H2
InChIKeyFMBOQSDTOFTCAI-UHFFFAOYSA-N
MW1330.43 g/mol
LogP14.82
Rot. Bonds14

About 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone

2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone (PubChem CID 158073327) has the molecular formula C44H22F22I2N2O5 and a molecular weight of 1330.43 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone
PubChem CID158073327
Molecular FormulaC44H22F22I2N2O5
Molecular Weight1330.43 g/mol
Exact Mass1329.93
IUPAC Name2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone
SMILESO=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C22H11F11INO3.C22H11F11INO2/c23-18(24)38-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35(15)37;23-18(24)37-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35-15/h1-8,18H,9H2;1-8,18H,9H2
InChIKeyFMBOQSDTOFTCAI-UHFFFAOYSA-N
XLogP14.82
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.43
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The IUPAC name of 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone (CID 158073327) is 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone.
What is the SMILES notation for 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The canonical SMILES for 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone is O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1.
What is the InChIKey of 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The InChIKey is FMBOQSDTOFTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F11INO3.C22H11F11INO2/c23-18(24)38-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35(15)37;23-18(24)37-17-8-12(19(25,21(28,29)30)20(26,27)22(31,32)33)7-14(34)13(17)9-16(36)11-3-4-15-10(6-11)2-1-5-35-15/h1-8,18H,9H2;1-8,18H,9H2.
What are the key properties of 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone?
2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone has a molecular weight of 1330.43 g/mol, XLogP of 14.82, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone is sourced from PubChem (CID 158073327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).