butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate

C19H25NO5 — CID 90831900

IUPACbutyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
SMILESCCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C19H25NO5/c1-4-6-11-25-19(24)15(5-2)16-12(3)17(22)20(18(16)23)13-7-9-14(21)10-8-13/h7-10,15,21-23H,4-6,11H2,1-3H3
InChIKeyOJDJGXFHIHHALL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.74
Rot. Bonds7

About butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate

butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate (PubChem CID 90831900) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate.

Molecular Properties

Compound Namebutyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
PubChem CID90831900
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namebutyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
SMILESCCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C19H25NO5/c1-4-6-11-25-19(24)15(5-2)16-12(3)17(22)20(18(16)23)13-7-9-14(21)10-8-13/h7-10,15,21-23H,4-6,11H2,1-3H3
InChIKeyOJDJGXFHIHHALL-UHFFFAOYSA-N
XLogP3.74
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfanylacetate
CID 53673775
2,2,2-Trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
CID 90784120
2,2,2-Trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
CID 91037432
2,2,2-Trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91230482
Ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91194311
Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 53829546
(2-Ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate
CID 90745013
4-Butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90832567
4-Butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90958752
Butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91127813

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The IUPAC name of butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate (CID 90831900) is butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate.
What is the SMILES notation for butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The canonical SMILES for butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate is CCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(O)cc2)c1O.
What is the InChIKey of butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The InChIKey is OJDJGXFHIHHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-6-11-25-19(24)15(5-2)16-12(3)17(22)20(18(16)23)13-7-9-14(21)10-8-13/h7-10,15,21-23H,4-6,11H2,1-3H3.
What are the key properties of butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate has a molecular weight of 347.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate is sourced from PubChem (CID 90831900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).