1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one

C20H25NO5 — CID 147223123

IUPAC1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one
SMILESCCCC(=O)c1c(O)c(O)c(C(=O)CCC)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H25NO5/c1-4-7-15(22)17-19(24)20(25)18(16(23)8-5-2)21(17)13-9-11-14(12-10-13)26-6-3/h9-12,24-25H,4-8H2,1-3H3
InChIKeyCHLRVHFZLGXSSQ-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.25
Rot. Bonds9

About 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one

1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one (PubChem CID 147223123) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one
PubChem CID147223123
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one
SMILESCCCC(=O)c1c(O)c(O)c(C(=O)CCC)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H25NO5/c1-4-7-15(22)17-19(24)20(25)18(16(23)8-5-2)21(17)13-9-11-14(12-10-13)26-6-3/h9-12,24-25H,4-8H2,1-3H3
InChIKeyCHLRVHFZLGXSSQ-UHFFFAOYSA-N
XLogP4.25
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one?
The IUPAC name of 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one (CID 147223123) is 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one is CCCC(=O)c1c(O)c(O)c(C(=O)CCC)n1-c1ccc(OCC)cc1.
What is the InChIKey of 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one?
The InChIKey is CHLRVHFZLGXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-4-7-15(22)17-19(24)20(25)18(16(23)8-5-2)21(17)13-9-11-14(12-10-13)26-6-3/h9-12,24-25H,4-8H2,1-3H3.
What are the key properties of 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one?
1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one has a molecular weight of 359.42 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one is sourced from PubChem (CID 147223123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).