1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C18H16N2O9S — CID 54409017

IUPAC1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-4-11(5-7-12)2-1-3-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h4-10,23,25H,1-3H2,(H,26,27,28)
InChIKeyVSUFGYDOFCERGU-UHFFFAOYSA-N
MW436.40 g/mol
LogP0.55
Rot. Bonds7

About 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54409017) has the molecular formula C18H16N2O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54409017
Molecular FormulaC18H16N2O9S
Molecular Weight436.40 g/mol
Exact Mass436.06
IUPAC Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-4-11(5-7-12)2-1-3-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h4-10,23,25H,1-3H2,(H,26,27,28)
InChIKeyVSUFGYDOFCERGU-UHFFFAOYSA-N
XLogP0.55
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
3-(2,5-Dihydroxypyrrol-1-yl)oxycarbonylbenzenesulfonic acid
CID 91564706
2,5-Dihydroxy-1-[3-(4-hydroxyphenyl)propanoyloxy]pyrrole-3-sulfonic acid
CID 53677161
1-[4-[2-(2,5-Dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53844944
2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
CID 54006288
(2,5-Dihydroxypyrrol-1-yl) 4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54020618
4-[(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-(2-iodoacetyl)amino]benzoic acid
CID 54299721
1-[3-(2,5-Dihydroxypyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrole-3-sulfonic acid
CID 54323782
1-[4-(4-Azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54410087
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54524885
2,5-Dihydroxy-1-[4-[(2-iodoacetyl)amino]benzoyl]oxypyrrole-3-sulfonic acid
CID 54561674
4-(4-Azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid
CID 57025990

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54409017) is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VSUFGYDOFCERGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O9S/c21-14-8-9-15(22)19(14)12-6-4-11(5-7-12)2-1-3-17(24)29-20-16(23)10-13(18(20)25)30(26,27)28/h4-10,23,25H,1-3H2,(H,26,27,28).
What are the key properties of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 436.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).