(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one

C21H21NO4 — CID 25133922

IUPAC(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccncc2)c(OCC=C)c1
InChIInChI=1S/C21H21NO4/c1-4-12-25-17-14-19(24-3)21(20(15-17)26-13-5-2)18(23)7-6-16-8-10-22-11-9-16/h4-11,14-15H,1-2,12-13H2,3H3/b7-6+
InChIKeyHLVCZACFRHNBEH-VOTSOKGWSA-N
MW351.40 g/mol
LogP4.12
Rot. Bonds10

About (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 25133922) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID25133922
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccncc2)c(OCC=C)c1
InChIInChI=1S/C21H21NO4/c1-4-12-25-17-14-19(24-3)21(20(15-17)26-13-5-2)18(23)7-6-16-8-10-22-11-9-16/h4-11,14-15H,1-2,12-13H2,3H3/b7-6+
InChIKeyHLVCZACFRHNBEH-VOTSOKGWSA-N
XLogP4.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one (CID 25133922) is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one is C=CCOc1cc(OC)c(C(=O)/C=C/c2ccncc2)c(OCC=C)c1.
What is the InChIKey of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is HLVCZACFRHNBEH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-12-25-17-14-19(24-3)21(20(15-17)26-13-5-2)18(23)7-6-16-8-10-22-11-9-16/h4-11,14-15H,1-2,12-13H2,3H3/b7-6+.
What are the key properties of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 25133922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).