1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol

C14H17NO4 — CID 90945782

IUPAC1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
SMILESCC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O
InChIInChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3
InChIKeyNPJZOXGVGGNWNI-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.71
Rot. Bonds3

About 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol

1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol (PubChem CID 90945782) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
PubChem CID90945782
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
SMILESCC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O
InChIInChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3
InChIKeyNPJZOXGVGGNWNI-UHFFFAOYSA-N
XLogP2.71
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-(4-hydroxyphenyl)-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91041182
1-Hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)pyrrole-2,5-diol
CID 91139409
3-(2-methylpropyl)-4-(4-pent-2-en-3-yloxyphenyl)-1H-pyrrole-2,5-diol
CID 91441994
1-(4-Hydroxyphenyl)-3-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pentyl]-4-methylpyrrole-2,5-diol
CID 90884519
[2,5-Dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
CID 91072060
(3-Benzyl-2,5-dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53828117
1-Phenylmethoxypyrrole-2,5-diol
CID 53843636
(2,5-Dihydroxypyrrol-1-yl) 1-phenylethoxysulfonothioyl carbonate
CID 53857530
1-[2-(3,4-Dihydroxyphenyl)ethyl]-3,4-dimethylpyrrole-2,5-diol
CID 53863515
(2,5-Dihydroxypyrrol-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 53871028
3-Ethenyl-1-ethyl-4-phenylpyrrole-2,5-diol
CID 53913084

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol (CID 90945782) is 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol is CC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O.
What is the InChIKey of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The InChIKey is NPJZOXGVGGNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3.
What are the key properties of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol has a molecular weight of 263.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol is sourced from PubChem (CID 90945782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).