1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol

C16H21NO4 — CID 90700253

IUPAC1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCCOC(C)Oc1ccc(-n2c(O)c(C)c(C)c2O)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-12(4)21-14-8-6-13(7-9-14)17-15(18)10(2)11(3)16(17)19/h6-9,12,18-19H,5H2,1-4H3
InChIKeyGMWGZMFUZDYWLV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol

1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 90700253) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol
PubChem CID90700253
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCCOC(C)Oc1ccc(-n2c(O)c(C)c(C)c2O)cc1
InChIInChI=1S/C16H21NO4/c1-5-20-12(4)21-14-8-6-13(7-9-14)17-15(18)10(2)11(3)16(17)19/h6-9,12,18-19H,5H2,1-4H3
InChIKeyGMWGZMFUZDYWLV-UHFFFAOYSA-N
XLogP3.27
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(Acetyloxymethyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl acetate
CID 321873
3-(Iodomethyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53980468
1-[4-(Difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
CID 54148553
2-(4-Methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54189018
[2-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
CID 90709380
[4-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
CID 91051133
{1-[4-(benzyloxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methanol
CID 893146
[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanol
CID 955523
N-(4-methoxyphenyl)-2,5-dimethyl-3,4-bis(hydroxymethyl)pyrrole
CID 12390807
[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 17604290
2-(4-Methoxyphenyl)-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 53655276
1-(4-Hydroxyphenyl)-3,4-dimethylpyrrole-2,5-diol
CID 53711014

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol (CID 90700253) is 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol is CCOC(C)Oc1ccc(-n2c(O)c(C)c(C)c2O)cc1.
What is the InChIKey of 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is GMWGZMFUZDYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-12(4)21-14-8-6-13(7-9-14)17-15(18)10(2)11(3)16(17)19/h6-9,12,18-19H,5H2,1-4H3.
What are the key properties of 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol?
1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 291.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethoxyethoxy)phenyl]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 90700253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).