1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one

C23H17NO3 — CID 123315496

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one
SMILESO=C(CCc1cc2cccc3ccc4cccc1c4c32)n1c(O)ccc1O
InChIInChI=1S/C23H17NO3/c25-19(24-20(26)11-12-21(24)27)10-9-16-13-17-5-1-3-14-7-8-15-4-2-6-18(16)23(15)22(14)17/h1-8,11-13,26-27H,9-10H2
InChIKeyGEDZJLUICUSZQA-UHFFFAOYSA-N
MW355.39 g/mol
LogP5.07
Rot. Bonds3

About 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one

1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one (PubChem CID 123315496) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one
PubChem CID123315496
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one
SMILESO=C(CCc1cc2cccc3ccc4cccc1c4c32)n1c(O)ccc1O
InChIInChI=1S/C23H17NO3/c25-19(24-20(26)11-12-21(24)27)10-9-16-13-17-5-1-3-14-7-8-15-4-2-6-18(16)23(15)22(14)17/h1-8,11-13,26-27H,9-10H2
InChIKeyGEDZJLUICUSZQA-UHFFFAOYSA-N
XLogP5.07
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one (CID 123315496) is 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one is O=C(CCc1cc2cccc3ccc4cccc1c4c32)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one?
The InChIKey is GEDZJLUICUSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-19(24-20(26)11-12-21(24)27)10-9-16-13-17-5-1-3-14-7-8-15-4-2-6-18(16)23(15)22(14)17/h1-8,11-13,26-27H,9-10H2.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one has a molecular weight of 355.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one is sourced from PubChem (CID 123315496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).