(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate

C14H15NO4 — CID 54290127

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C14H15NO4/c16-12-9-10-13(17)15(12)19-14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,16-17H,4,7-8H2
InChIKeyRWXRTQQSUAZFLJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.88
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate

(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate (PubChem CID 54290127) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate
PubChem CID54290127
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C14H15NO4/c16-12-9-10-13(17)15(12)19-14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,16-17H,4,7-8H2
InChIKeyRWXRTQQSUAZFLJ-UHFFFAOYSA-N
XLogP1.88
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate (CID 54290127) is (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate is O=C(CCCc1ccccc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate?
The InChIKey is RWXRTQQSUAZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12-9-10-13(17)15(12)19-14(18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,16-17H,4,7-8H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate has a molecular weight of 261.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-phenylbutanoate is sourced from PubChem (CID 54290127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).