(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one

C21H24N2O4 — CID 44578593

IUPAC(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1
InChIInChI=1S/C21H24N2O4/c1-2-27-21-13-20(25)18(12-17(21)15-23-8-10-26-11-9-23)19(24)6-5-16-4-3-7-22-14-16/h3-7,12-14,25H,2,8-11,15H2,1H3/b6-5+
InChIKeyYCMZAHBAEIUEBY-AATRIKPKSA-N
MW368.43 g/mol
LogP2.91
Rot. Bonds7

About (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 44578593) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID44578593
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1
InChIInChI=1S/C21H24N2O4/c1-2-27-21-13-20(25)18(12-17(21)15-23-8-10-26-11-9-23)19(24)6-5-16-4-3-7-22-14-16/h3-7,12-14,25H,2,8-11,15H2,1H3/b6-5+
InChIKeyYCMZAHBAEIUEBY-AATRIKPKSA-N
XLogP2.91
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
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)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 44578593) is (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is YCMZAHBAEIUEBY-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-27-21-13-20(25)18(12-17(21)15-23-8-10-26-11-9-23)19(24)6-5-16-4-3-7-22-14-16/h3-7,12-14,25H,2,8-11,15H2,1H3/b6-5+.
What are the key properties of (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 368.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 44578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).