(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C20H21NO4 — CID 25133923

IUPAC(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc[nH]2)c(OCC=C)c1
InChIInChI=1S/C20H21NO4/c1-4-11-24-16-13-18(23-3)20(19(14-16)25-12-5-2)17(22)9-8-15-7-6-10-21-15/h4-10,13-14,21H,1-2,11-12H2,3H3/b9-8+
InChIKeyGAXGLTYOIYYPMV-CMDGGOBGSA-N
MW339.39 g/mol
LogP4.05
Rot. Bonds10

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

(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 25133923) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID25133923
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc[nH]2)c(OCC=C)c1
InChIInChI=1S/C20H21NO4/c1-4-11-24-16-13-18(23-3)20(19(14-16)25-12-5-2)17(22)9-8-15-7-6-10-21-15/h4-10,13-14,21H,1-2,11-12H2,3H3/b9-8+
InChIKeyGAXGLTYOIYYPMV-CMDGGOBGSA-N
XLogP4.05
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 25133923) is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc[nH]2)c(OCC=C)c1.
What is the InChIKey of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is GAXGLTYOIYYPMV-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-11-24-16-13-18(23-3)20(19(14-16)25-12-5-2)17(22)9-8-15-7-6-10-21-15/h4-10,13-14,21H,1-2,11-12H2,3H3/b9-8+.
What are the key properties of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 25133923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).