1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol

C14H17NO4 — CID 123639514

IUPAC1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccc(-c2cc(O)n(CO)c2O)cc1
InChIInChI=1S/C14H17NO4/c1-9(2)19-11-5-3-10(4-6-11)12-7-13(17)15(8-16)14(12)18/h3-7,9,16-18H,8H2,1-2H3
InChIKeyOBSFZUUXCGDGOC-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.30
Rot. Bonds4

About 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol

1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol (PubChem CID 123639514) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
PubChem CID123639514
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccc(-c2cc(O)n(CO)c2O)cc1
InChIInChI=1S/C14H17NO4/c1-9(2)19-11-5-3-10(4-6-11)12-7-13(17)15(8-16)14(12)18/h3-7,9,16-18H,8H2,1-2H3
InChIKeyOBSFZUUXCGDGOC-UHFFFAOYSA-N
XLogP2.30
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Pyridin-4-ylmethoxy)phenyl]hexan-1-ol
CID 13560728
3-(4-Methoxyphenyl)-1-methylpyrrole
CID 14892705
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylprop-1-enyl)-1H-pyrrole-2,5-diol
CID 91024296
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
4-[2-[2-Methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
CID 22387588
1-[(3,5-Difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol
CID 91184311
1-[2-[4-Fluoro-2-(1-hydroxyethyl)phenoxy]ethyl]pyrrole-2,5-diol
CID 123885407
(2S,4R)-2-(2,5-dimethylpyrrol-1-yl)-4-phenyl-4-[4-(trifluoromethyl)phenoxy]butan-1-ol
CID 177970851
(2R,4R)-2-(2,5-dimethylpyrrol-1-yl)-4-phenyl-4-[4-(trifluoromethyl)phenoxy]butan-1-ol
CID 177971166
1-(Anilinomethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol
CID 91080569

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The IUPAC name of 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol (CID 123639514) is 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol is CC(C)Oc1ccc(-c2cc(O)n(CO)c2O)cc1.
What is the InChIKey of 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
The InChIKey is OBSFZUUXCGDGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(2)19-11-5-3-10(4-6-11)12-7-13(17)15(8-16)14(12)18/h3-7,9,16-18H,8H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol?
1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol has a molecular weight of 263.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-(4-propan-2-yloxyphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 123639514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).