(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

C18H16N2O6 — CID 54035650

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)ccc1O
InChIInChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)26-20-16(23)10-11-17(20)24/h4-11,23-24H,1-3H2
InChIKeyLITFAMQPSMCLPB-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.31
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (PubChem CID 54035650) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
PubChem CID54035650
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)ccc1O
InChIInChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)26-20-16(23)10-11-17(20)24/h4-11,23-24H,1-3H2
InChIKeyLITFAMQPSMCLPB-UHFFFAOYSA-N
XLogP1.31
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate
CID 136934852
(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54301349
1-[4-[4-(2,5-Dioxopyrrol-1-yl)phenyl]butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54409017
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
1-[3-(1,2,5-Trihydroxypyrrole-3-carbonyl)phenyl]pyrrole-2,5-dione
CID 136084071
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate (CID 54035650) is (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
The InChIKey is LITFAMQPSMCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-14-8-9-15(22)19(14)13-6-4-12(5-7-13)2-1-3-18(25)26-20-16(23)10-11-17(20)24/h4-11,23-24H,1-3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate has a molecular weight of 356.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 54035650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).