5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

C25H17NO9 — CID 90751476

IUPAC5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(On1c(O)ccc1O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h1-11,23,27-30H,(H,31,32)
InChIKeyOKAKXSOEUICCEA-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.56
Rot. Bonds4

About 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (PubChem CID 90751476) has the molecular formula C25H17NO9 and a molecular weight of 475.41 g/mol. Its IUPAC name is 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
PubChem CID90751476
Molecular FormulaC25H17NO9
Molecular Weight475.41 g/mol
Exact Mass475.09
IUPAC Name5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(On1c(O)ccc1O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h1-11,23,27-30H,(H,31,32)
InChIKeyOKAKXSOEUICCEA-UHFFFAOYSA-N
XLogP3.56
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
CID 177097736
5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
CID 90296570
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)acetate
CID 123162157
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]butanedioic acid
CID 91531373
3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 91482302
(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 163695863
(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
CID 57230633
9-amino-9H-xanthen-3-ol
CID 10443193
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (CID 90751476) is 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is O=C(On1c(O)ccc1O)c1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1.
What is the InChIKey of 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The InChIKey is OKAKXSOEUICCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h1-11,23,27-30H,(H,31,32).
What are the key properties of 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid has a molecular weight of 475.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 90751476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).