2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid

C26H17F6N2O3+ — CID 162450245

IUPAC2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CC(F)C3)cc-2oc2cc(N3CC(F)C3)ccc12
InChIInChI=1S/C26H16F6N2O3/c27-11-7-33(8-11)13-1-3-15-17(5-13)37-18-6-14(34-9-12(28)10-34)2-4-16(18)19(15)20-21(26(35)36)23(30)25(32)24(31)22(20)29/h1-6,11-12H,7-10H2/p+1
InChIKeyHEPVANBGWFRGBL-UHFFFAOYSA-O
MW519.42 g/mol
LogP4.74
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid

2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid (PubChem CID 162450245) has the molecular formula C26H17F6N2O3+ and a molecular weight of 519.42 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
PubChem CID162450245
Molecular FormulaC26H17F6N2O3+
Molecular Weight519.42 g/mol
Exact Mass519.11
IUPAC Name2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CC(F)C3)cc-2oc2cc(N3CC(F)C3)ccc12
InChIInChI=1S/C26H16F6N2O3/c27-11-7-33(8-11)13-1-3-15-17(5-13)37-18-6-14(34-9-12(28)10-34)2-4-16(18)19(15)20-21(26(35)36)23(30)25(32)24(31)22(20)29/h1-6,11-12H,7-10H2/p+1
InChIKeyHEPVANBGWFRGBL-UHFFFAOYSA-O
XLogP4.74
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid (CID 162450245) is 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2ccc(=[N+]3CC(F)C3)cc-2oc2cc(N3CC(F)C3)ccc12.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid?
The InChIKey is HEPVANBGWFRGBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H16F6N2O3/c27-11-7-33(8-11)13-1-3-15-17(5-13)37-18-6-14(34-9-12(28)10-34)2-4-16(18)19(15)20-21(26(35)36)23(30)25(32)24(31)22(20)29/h1-6,11-12H,7-10H2/p+1.
What are the key properties of 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid?
2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid has a molecular weight of 519.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 162450245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).