2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid

C25H15F2NO9 — CID 123676732

IUPAC2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
SMILESO=C(On1c(O)ccc1O)c1ccc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c(C(=O)O)c1
InChIInChI=1S/C25H15F2NO9/c26-15-6-13-19(8-17(15)29)36-20-9-18(30)16(27)7-14(20)23(13)11-2-1-10(5-12(11)24(33)34)25(35)37-28-21(31)3-4-22(28)32/h1-9,23,29-32H,(H,33,34)
InChIKeyVHZNRFAJIZXTJZ-UHFFFAOYSA-N
MW511.39 g/mol
LogP3.84
Rot. Bonds4

About 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid

2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid (PubChem CID 123676732) has the molecular formula C25H15F2NO9 and a molecular weight of 511.39 g/mol. Its IUPAC name is 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
PubChem CID123676732
Molecular FormulaC25H15F2NO9
Molecular Weight511.39 g/mol
Exact Mass511.07
IUPAC Name2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
SMILESO=C(On1c(O)ccc1O)c1ccc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c(C(=O)O)c1
InChIInChI=1S/C25H15F2NO9/c26-15-6-13-19(8-17(15)29)36-20-9-18(30)16(27)7-14(20)23(13)11-2-1-10(5-12(11)24(33)34)25(35)37-28-21(31)3-4-22(28)32/h1-9,23,29-32H,(H,33,34)
InChIKeyVHZNRFAJIZXTJZ-UHFFFAOYSA-N
XLogP3.84
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid (CID 123676732) is 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid is O=C(On1c(O)ccc1O)c1ccc(C2c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c(C(=O)O)c1.
What is the InChIKey of 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid?
The InChIKey is VHZNRFAJIZXTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2NO9/c26-15-6-13-19(8-17(15)29)36-20-9-18(30)16(27)7-14(20)23(13)11-2-1-10(5-12(11)24(33)34)25(35)37-28-21(31)3-4-22(28)32/h1-9,23,29-32H,(H,33,34).
What are the key properties of 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid?
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid has a molecular weight of 511.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 123676732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).