4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol

C16H21NO3 — CID 57137280

IUPAC4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol
SMILESOCCOCCC(CO)C1(c2ccccc2)C=CC=N1
InChIInChI=1S/C16H21NO3/c18-10-12-20-11-7-15(13-19)16(8-4-9-17-16)14-5-2-1-3-6-14/h1-6,8-9,15,18-19H,7,10-13H2
InChIKeyMDNUVWQJZJYWOP-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.53
Rot. Bonds8

About 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol

4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol (PubChem CID 57137280) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol
PubChem CID57137280
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol
SMILESOCCOCCC(CO)C1(c2ccccc2)C=CC=N1
InChIInChI=1S/C16H21NO3/c18-10-12-20-11-7-15(13-19)16(8-4-9-17-16)14-5-2-1-3-6-14/h1-6,8-9,15,18-19H,7,10-13H2
InChIKeyMDNUVWQJZJYWOP-UHFFFAOYSA-N
XLogP1.53
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
CID 91481850
[(4S,4aS,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol
CID 162010776
1-[(4S,4aR,5R,7aS)-4-(2-fluorophenyl)-2,4-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]ethanol
CID 162010779
9-[2-(2-Phenylethyl)pyrrol-2-yl]nonane-1,8-diol
CID 56977286
2-(2-Benzylpyrrol-2-yl)ethanol
CID 56995075
2-(2-Methylpyrrol-2-yl)-3-phenylpropan-1-ol
CID 57112217
4-(2-Hydroxyethoxy)-2-[2-(4-nitrosophenyl)pyrrol-2-yl]butan-1-ol
CID 57270452
1-(2-Hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol
CID 90294815
3-[2-Hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol
CID 90294816
2-[2-(3-Methylphenyl)pyrrol-2-yl]butan-1-ol
CID 91300209

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol?
The IUPAC name of 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol (CID 57137280) is 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol.
What is the SMILES notation for 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol?
The canonical SMILES for 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol is OCCOCCC(CO)C1(c2ccccc2)C=CC=N1.
What is the InChIKey of 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol?
The InChIKey is MDNUVWQJZJYWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-10-12-20-11-7-15(13-19)16(8-4-9-17-16)14-5-2-1-3-6-14/h1-6,8-9,15,18-19H,7,10-13H2.
What are the key properties of 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol?
4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol has a molecular weight of 275.35 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol is sourced from PubChem (CID 57137280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).