2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate

C27H19F5N2O3 — CID 162450269

IUPAC2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
SMILESCc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CC(F)C4)cc-3oc3cc(N4CC(F)C4)ccc23)c1F
InChIInChI=1S/C27H19F5N2O3/c1-12-24(30)22(23(27(35)36)26(32)25(12)31)21-17-4-2-15(33-8-13(28)9-33)6-19(17)37-20-7-16(3-5-18(20)21)34-10-14(29)11-34/h2-7,13-14H,8-11H2,1H3
InChIKeyNRTMNXXCCMONOB-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.58
Rot. Bonds3

About 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate

2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate (PubChem CID 162450269) has the molecular formula C27H19F5N2O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate.

Molecular Properties

Compound Name2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
PubChem CID162450269
Molecular FormulaC27H19F5N2O3
Molecular Weight514.45 g/mol
Exact Mass514.13
IUPAC Name2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
SMILESCc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CC(F)C4)cc-3oc3cc(N4CC(F)C4)ccc23)c1F
InChIInChI=1S/C27H19F5N2O3/c1-12-24(30)22(23(27(35)36)26(32)25(12)31)21-17-4-2-15(33-8-13(28)9-33)6-19(17)37-20-7-16(3-5-18(20)21)34-10-14(29)11-34/h2-7,13-14H,8-11H2,1H3
InChIKeyNRTMNXXCCMONOB-UHFFFAOYSA-N
XLogP3.58
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
CID 162450245
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
CID 162450217
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
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
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The IUPAC name of 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate (CID 162450269) is 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate.
What is the SMILES notation for 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The canonical SMILES for 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate is Cc1c(F)c(F)c(C(=O)[O-])c(-c2c3ccc(=[N+]4CC(F)C4)cc-3oc3cc(N4CC(F)C4)ccc23)c1F.
What is the InChIKey of 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
The InChIKey is NRTMNXXCCMONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O3/c1-12-24(30)22(23(27(35)36)26(32)25(12)31)21-17-4-2-15(33-8-13(28)9-33)6-19(17)37-20-7-16(3-5-18(20)21)34-10-14(29)11-34/h2-7,13-14H,8-11H2,1H3.
What are the key properties of 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate?
2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate has a molecular weight of 514.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate is sourced from PubChem (CID 162450269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).