(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate

C16H19NO4 — CID 54134916

IUPAC(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate
SMILESCCCCC(C(=O)Oc1cc(O)[nH]c1O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-3-9-12(11-7-5-4-6-8-11)16(20)21-13-10-14(18)17-15(13)19/h4-8,10,12,17-19H,2-3,9H2,1H3
InChIKeyNWZQBLSIGYFWOZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.31
Rot. Bonds6

About (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate

(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate (PubChem CID 54134916) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate.

Molecular Properties

Compound Name(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate
PubChem CID54134916
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate
SMILESCCCCC(C(=O)Oc1cc(O)[nH]c1O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-2-3-9-12(11-7-5-4-6-8-11)16(20)21-13-10-14(18)17-15(13)19/h4-8,10,12,17-19H,2-3,9H2,1H3
InChIKeyNWZQBLSIGYFWOZ-UHFFFAOYSA-N
XLogP3.31
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate?
The IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate (CID 54134916) is (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate.
What is the SMILES notation for (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate?
The canonical SMILES for (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate is CCCCC(C(=O)Oc1cc(O)[nH]c1O)c1ccccc1.
What is the InChIKey of (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate?
The InChIKey is NWZQBLSIGYFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-3-9-12(11-7-5-4-6-8-11)16(20)21-13-10-14(18)17-15(13)19/h4-8,10,12,17-19H,2-3,9H2,1H3.
What are the key properties of (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate?
(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate has a molecular weight of 289.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate is sourced from PubChem (CID 54134916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).