2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid

C24H17F2NO6 — CID 58613135

IUPAC2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c3cc(F)c(=O)cc-3oc3c(CNC(=O)CC)c(O)c(F)cc23)c(C(=O)O)c1[2H]
InChIInChI=1S/C24H17F2NO6/c1-2-20(29)27-10-15-22(30)17(26)8-14-21(11-5-3-4-6-12(11)24(31)32)13-7-16(25)18(28)9-19(13)33-23(14)15/h3-9,30H,2,10H2,1H3,(H,27,29)(H,31,32)/i3D,4D,5D,6D
InChIKeyGGXLBLBFPSFCMN-LNFUJOGGSA-N
MW457.42 g/mol
LogP4.27
Rot. Bonds5

About 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid

2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid (PubChem CID 58613135) has the molecular formula C24H17F2NO6 and a molecular weight of 457.42 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid
PubChem CID58613135
Molecular FormulaC24H17F2NO6
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c3cc(F)c(=O)cc-3oc3c(CNC(=O)CC)c(O)c(F)cc23)c(C(=O)O)c1[2H]
InChIInChI=1S/C24H17F2NO6/c1-2-20(29)27-10-15-22(30)17(26)8-14-21(11-5-3-4-6-12(11)24(31)32)13-7-16(25)18(28)9-19(13)33-23(14)15/h3-9,30H,2,10H2,1H3,(H,27,29)(H,31,32)/i3D,4D,5D,6D
InChIKeyGGXLBLBFPSFCMN-LNFUJOGGSA-N
XLogP4.27
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid (CID 58613135) is 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid is [2H]c1c([2H])c([2H])c(-c2c3cc(F)c(=O)cc-3oc3c(CNC(=O)CC)c(O)c(F)cc23)c(C(=O)O)c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid?
The InChIKey is GGXLBLBFPSFCMN-LNFUJOGGSA-N. The full InChI is InChI=1S/C24H17F2NO6/c1-2-20(29)27-10-15-22(30)17(26)8-14-21(11-5-3-4-6-12(11)24(31)32)13-7-16(25)18(28)9-19(13)33-23(14)15/h3-9,30H,2,10H2,1H3,(H,27,29)(H,31,32)/i3D,4D,5D,6D.
What are the key properties of 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid?
2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid has a molecular weight of 457.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 58613135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).