4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C26H17NO9 — CID 123988375

IUPAC4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)On1c(O)ccc1O
InChIInChI=1S/C26H17NO9/c28-14-2-5-17-20(11-14)35-21-12-15(29)3-6-18(21)25(17)19-9-13(1-4-16(19)26(33)34)10-24(32)36-27-22(30)7-8-23(27)31/h1-9,11-12,28,30-31H,10H2,(H,33,34)
InChIKeyRJNNOZBAIOZCOM-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 123988375) has the molecular formula C26H17NO9 and a molecular weight of 487.42 g/mol. Its IUPAC name is 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID123988375
Molecular FormulaC26H17NO9
Molecular Weight487.42 g/mol
Exact Mass487.09
IUPAC Name4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)On1c(O)ccc1O
InChIInChI=1S/C26H17NO9/c28-14-2-5-17-20(11-14)35-21-12-15(29)3-6-18(21)25(17)19-9-13(1-4-16(19)26(33)34)10-24(32)36-27-22(30)7-8-23(27)31/h1-9,11-12,28,30-31H,10H2,(H,33,34)
InChIKeyRJNNOZBAIOZCOM-UHFFFAOYSA-N
XLogP3.38
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 53658517
(2,5-Dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 54085727
(2,5-Dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 54087377
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 54233475
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 90807173
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 90871271
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 91161206
6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid
CID 91185742
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
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
CID 91552072
(2,5-Dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
CID 123630396

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 123988375) is 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)On1c(O)ccc1O.
What is the InChIKey of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is RJNNOZBAIOZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO9/c28-14-2-5-17-20(11-14)35-21-12-15(29)3-6-18(21)25(17)19-9-13(1-4-16(19)26(33)34)10-24(32)36-27-22(30)7-8-23(27)31/h1-9,11-12,28,30-31H,10H2,(H,33,34).
What are the key properties of 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 487.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 123988375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).