[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C25H23NO8 — CID 90833579

IUPAC[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)n3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C25H23NO8/c1-2-23(29)33-16-4-3-15-32-19-9-7-18(8-10-19)25(31)34-20-11-5-17(6-12-20)24(30)26-21(27)13-14-22(26)28/h2,5-14,27-28H,1,3-4,15-16H2
InChIKeyFHUVKAHAOXHTKP-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.70
Rot. Bonds10

About [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90833579) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID90833579
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)n3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C25H23NO8/c1-2-23(29)33-16-4-3-15-32-19-9-7-18(8-10-19)25(31)34-20-11-5-17(6-12-20)24(30)26-21(27)13-14-22(26)28/h2,5-14,27-28H,1,3-4,15-16H2
InChIKeyFHUVKAHAOXHTKP-UHFFFAOYSA-N
XLogP3.70
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90833579) is [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)n3c(O)ccc3O)cc2)cc1.
What is the InChIKey of [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is FHUVKAHAOXHTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8/c1-2-23(29)33-16-4-3-15-32-19-9-7-18(8-10-19)25(31)34-20-11-5-17(6-12-20)24(30)26-21(27)13-14-22(26)28/h2,5-14,27-28H,1,3-4,15-16H2.
What are the key properties of [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 465.46 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dihydroxypyrrole-1-carbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90833579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).