5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one

C16H13NO2 — CID 54426171

IUPAC5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccncc2)CCc2c(O)cccc21
InChIInChI=1S/C16H13NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-10,18H,4-5H2
InChIKeyWEFSNVYEWQOKMD-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.00
Rot. Bonds1

About 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one

5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 54426171) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID54426171
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccncc2)CCc2c(O)cccc21
InChIInChI=1S/C16H13NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-10,18H,4-5H2
InChIKeyWEFSNVYEWQOKMD-UHFFFAOYSA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 54426171) is 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccncc2)CCc2c(O)cccc21.
What is the InChIKey of 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is WEFSNVYEWQOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h1-3,6-10,18H,4-5H2.
What are the key properties of 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one?
5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54426171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).