2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid

C27H19F4N2O5+ — CID 126598712

IUPAC2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+]4CC(F)(F)C4)cc-3oc3cc(N4CC(F)(F)C4)ccc23)c1
InChIInChI=1S/C27H18F4N2O5/c28-26(29)10-32(11-26)15-2-5-18-21(8-15)38-22-9-16(33-12-27(30,31)13-33)3-6-19(22)23(18)20-7-14(24(34)35)1-4-17(20)25(36)37/h1-9H,10-13H2,(H-,34,35,36,37)/p+1
InChIKeyNEMQHPGUMYWUDT-UHFFFAOYSA-O
MW527.45 g/mol
LogP4.48
Rot. Bonds4

About 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid (PubChem CID 126598712) has the molecular formula C27H19F4N2O5+ and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
PubChem CID126598712
Molecular FormulaC27H19F4N2O5+
Molecular Weight527.45 g/mol
Exact Mass527.12
IUPAC Name2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+]4CC(F)(F)C4)cc-3oc3cc(N4CC(F)(F)C4)ccc23)c1
InChIInChI=1S/C27H18F4N2O5/c28-26(29)10-32(11-26)15-2-5-18-21(8-15)38-22-9-16(33-12-27(30,31)13-33)3-6-19(22)23(18)20-7-14(24(34)35)1-4-17(20)25(36)37/h1-9H,10-13H2,(H-,34,35,36,37)/p+1
InChIKeyNEMQHPGUMYWUDT-UHFFFAOYSA-O
XLogP4.48
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
CID 172576581
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
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
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518
[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 58341971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid (CID 126598712) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=[N+]4CC(F)(F)C4)cc-3oc3cc(N4CC(F)(F)C4)ccc23)c1.
What is the InChIKey of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid?
The InChIKey is NEMQHPGUMYWUDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18F4N2O5/c28-26(29)10-32(11-26)15-2-5-18-21(8-15)38-22-9-16(33-12-27(30,31)13-33)3-6-19(22)23(18)20-7-14(24(34)35)1-4-17(20)25(36)37/h1-9H,10-13H2,(H-,34,35,36,37)/p+1.
What are the key properties of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid?
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid has a molecular weight of 527.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid is sourced from PubChem (CID 126598712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).