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

C20H22N2O4 — CID 44578633

IUPAC(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1
InChIInChI=1S/C20H22N2O4/c1-25-20-12-19(24)17(11-16(20)14-22-7-9-26-10-8-22)18(23)5-4-15-3-2-6-21-13-15/h2-6,11-13,24H,7-10,14H2,1H3/b5-4+
InChIKeyKOMQESXCDMAWNN-SNAWJCMRSA-N
MW354.41 g/mol
LogP2.52
Rot. Bonds6

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

(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 44578633) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID44578633
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1
InChIInChI=1S/C20H22N2O4/c1-25-20-12-19(24)17(11-16(20)14-22-7-9-26-10-8-22)18(23)5-4-15-3-2-6-21-13-15/h2-6,11-13,24H,7-10,14H2,1H3/b5-4+
InChIKeyKOMQESXCDMAWNN-SNAWJCMRSA-N
XLogP2.52
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.52
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-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 44578633) is (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2cccnc2)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is KOMQESXCDMAWNN-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-20-12-19(24)17(11-16(20)14-22-7-9-26-10-8-22)18(23)5-4-15-3-2-6-21-13-15/h2-6,11-13,24H,7-10,14H2,1H3/b5-4+.
What are the key properties of (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 354.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 44578633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).