(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one

C38H30N2O4 — CID 139079083

IUPAC(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1
InChIInChI=1S/2C19H15NO2/c2*1-22-17-9-8-15-12-14(5-7-16(15)13-17)6-10-19(21)18-4-2-3-11-20-18/h2*2-13H,1H3/b2*10-6+
InChIKeyQANNRLORZNPRTL-BKJYBGOFSA-N
MW578.67 g/mol
LogP8.28
Rot. Bonds8

About (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 139079083) has the molecular formula C38H30N2O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID139079083
Molecular FormulaC38H30N2O4
Molecular Weight578.67 g/mol
Exact Mass578.22
IUPAC Name(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1
InChIInChI=1S/2C19H15NO2/c2*1-22-17-9-8-15-12-14(5-7-16(15)13-17)6-10-19(21)18-4-2-3-11-20-18/h2*2-13H,1H3/b2*10-6+
InChIKeyQANNRLORZNPRTL-BKJYBGOFSA-N
XLogP8.28
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one (CID 139079083) is (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one is COc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccccn3)ccc2c1.
What is the InChIKey of (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is QANNRLORZNPRTL-BKJYBGOFSA-N. The full InChI is InChI=1S/2C19H15NO2/c2*1-22-17-9-8-15-12-14(5-7-16(15)13-17)6-10-19(21)18-4-2-3-11-20-18/h2*2-13H,1H3/b2*10-6+.
What are the key properties of (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 578.67 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 139079083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).