methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate

C19H20FNO4 — CID 9080905

IUPACmethyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)NCCc2ccc(F)cc2)o1
InChIInChI=1S/C19H20FNO4/c1-24-19(23)11-9-17-7-6-16(25-17)8-10-18(22)21-13-12-14-2-4-15(20)5-3-14/h2-8,10H,9,11-13H2,1H3,(H,21,22)/b10-8+
InChIKeyDAOLQUIKTGLBCO-CSKARUKUSA-N
MW345.37 g/mol
LogP2.90
Rot. Bonds8

About methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate

methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate (PubChem CID 9080905) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
PubChem CID9080905
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)NCCc2ccc(F)cc2)o1
InChIInChI=1S/C19H20FNO4/c1-24-19(23)11-9-17-7-6-16(25-17)8-10-18(22)21-13-12-14-2-4-15(20)5-3-14/h2-8,10H,9,11-13H2,1H3,(H,21,22)/b10-8+
InChIKeyDAOLQUIKTGLBCO-CSKARUKUSA-N
XLogP2.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate 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 methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate (CID 9080905) is methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate is COC(=O)CCc1ccc(/C=C/C(=O)NCCc2ccc(F)cc2)o1.
What is the InChIKey of methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The InChIKey is DAOLQUIKTGLBCO-CSKARUKUSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-19(23)11-9-17-7-6-16(25-17)8-10-18(22)21-13-12-14-2-4-15(20)5-3-14/h2-8,10H,9,11-13H2,1H3,(H,21,22)/b10-8+.
What are the key properties of methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate?
methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate has a molecular weight of 345.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-3-[2-(4-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]propanoate is sourced from PubChem (CID 9080905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).