2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid

C27H14F5NO9S — CID 91494248

IUPAC2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid
SMILESO=C(COn1c(O)ccc1O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F
InChIInChI=1S/C27H14F5NO9S/c28-12-3-10-16(5-14(12)35)42-17-6-15(36)13(29)4-11(17)20(10)21-22(27(39)40)23(30)25(32)26(24(21)31)43-8-9(34)7-41-33-18(37)1-2-19(33)38/h1-6,35,37-38H,7-8H2,(H,39,40)
InChIKeyNHIILKXTHKQUME-UHFFFAOYSA-N
MW623.46 g/mol
LogP4.67
Rot. Bonds8

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid (PubChem CID 91494248) has the molecular formula C27H14F5NO9S and a molecular weight of 623.46 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid
PubChem CID91494248
Molecular FormulaC27H14F5NO9S
Molecular Weight623.46 g/mol
Exact Mass623.03
IUPAC Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid
SMILESO=C(COn1c(O)ccc1O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F
InChIInChI=1S/C27H14F5NO9S/c28-12-3-10-16(5-14(12)35)42-17-6-15(36)13(29)4-11(17)20(10)21-22(27(39)40)23(30)25(32)26(24(21)31)43-8-9(34)7-41-33-18(37)1-2-19(33)38/h1-6,35,37-38H,7-8H2,(H,39,40)
InChIKeyNHIILKXTHKQUME-UHFFFAOYSA-N
XLogP4.67
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.46
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid 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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid (CID 91494248) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid is O=C(COn1c(O)ccc1O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F.
What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid?
The InChIKey is NHIILKXTHKQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F5NO9S/c28-12-3-10-16(5-14(12)35)42-17-6-15(36)13(29)4-11(17)20(10)21-22(27(39)40)23(30)25(32)26(24(21)31)43-8-9(34)7-41-33-18(37)1-2-19(33)38/h1-6,35,37-38H,7-8H2,(H,39,40).
What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid?
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid has a molecular weight of 623.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxopropyl]sulfanyl-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 91494248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).