(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C24H21ClFNO4 — CID 19541521

About (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19541521) has the molecular formula C24H21ClFNO4 and a molecular weight of 441.89 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
• PubChem CID: 19541521
• Molecular Formula: C24H21ClFNO4
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.11
• IUPAC Name: (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C24H21ClFNO4/c25-22-15-18(26)3-10-24(22)30-16-21-7-6-20(31-21)8-9-23(28)17-1-4-19(5-2-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2/b9-8+
• InChIKey: OMVZZJKSZKHWHU-CMDGGOBGSA-N
• XLogP: 5.38
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 19541521) is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?

The InChIKey is OMVZZJKSZKHWHU-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H21ClFNO4/c25-22-15-18(26)3-10-24(22)30-16-21-7-6-20(31-21)8-9-23(28)17-1-4-19(5-2-17)27-11-13-29-14-12-27/h1-10,15H,11-14,16H2/b9-8+.

What are the key properties of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 441.89 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).