(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one

C19H13ClFNO3 — CID 19553360

IUPAC(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1cccnc1
InChIInChI=1S/C19H13ClFNO3/c20-17-10-14(21)3-8-19(17)24-12-16-5-4-15(25-16)6-7-18(23)13-2-1-9-22-11-13/h1-11H,12H2/b7-6+
InChIKeyIXAYKPDXIGZEJH-VOTSOKGWSA-N
MW357.77 g/mol
LogP4.94
Rot. Bonds6

About (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 19553360) has the molecular formula C19H13ClFNO3 and a molecular weight of 357.77 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
PubChem CID19553360
Molecular FormulaC19H13ClFNO3
Molecular Weight357.77 g/mol
Exact Mass357.06
IUPAC Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1cccnc1
InChIInChI=1S/C19H13ClFNO3/c20-17-10-14(21)3-8-19(17)24-12-16-5-4-15(25-16)6-7-18(23)13-2-1-9-22-11-13/h1-11H,12H2/b7-6+
InChIKeyIXAYKPDXIGZEJH-VOTSOKGWSA-N
XLogP4.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-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)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (CID 19553360) is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1cccnc1.
What is the InChIKey of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is IXAYKPDXIGZEJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H13ClFNO3/c20-17-10-14(21)3-8-19(17)24-12-16-5-4-15(25-16)6-7-18(23)13-2-1-9-22-11-13/h1-11H,12H2/b7-6+.
What are the key properties of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 357.77 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 19553360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).