(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one

C22H20N2O2 — CID 164624859

IUPAC(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
SMILESCOC1CN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)C1
InChIInChI=1S/C22H20N2O2/c1-26-20-14-24(15-20)22(25)9-8-17-10-11-23-13-21(17)19-7-6-16-4-2-3-5-18(16)12-19/h2-13,20H,14-15H2,1H3/b9-8+
InChIKeyHNYJQOHOOKGKTA-CMDGGOBGSA-N
MW344.41 g/mol
LogP3.77
Rot. Bonds4

About (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one

(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one (PubChem CID 164624859) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
PubChem CID164624859
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
SMILESCOC1CN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)C1
InChIInChI=1S/C22H20N2O2/c1-26-20-14-24(15-20)22(25)9-8-17-10-11-23-13-21(17)19-7-6-16-4-2-3-5-18(16)12-19/h2-13,20H,14-15H2,1H3/b9-8+
InChIKeyHNYJQOHOOKGKTA-CMDGGOBGSA-N
XLogP3.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one (CID 164624859) is (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one is COC1CN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)C1.
What is the InChIKey of (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The InChIKey is HNYJQOHOOKGKTA-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-26-20-14-24(15-20)22(25)9-8-17-10-11-23-13-21(17)19-7-6-16-4-2-3-5-18(16)12-19/h2-13,20H,14-15H2,1H3/b9-8+.
What are the key properties of (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
(E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyazetidin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 164624859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).