(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C24H17Cl2NO3 — CID 19559081

About (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559081) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559081
• Molecular Formula: C24H17Cl2NO3
• Molecular Weight: 438.31 g/mol
• Exact Mass: 437.06
• IUPAC Name: (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2c(Cl)cccc2Cl)o1)c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C24H17Cl2NO3/c25-21-4-3-5-22(26)24(21)29-16-20-11-10-19(30-20)12-13-23(28)17-6-8-18(9-7-17)27-14-1-2-15-27/h1-15H,16H2/b13-12+
• InChIKey: PGSNUROHVYZOAU-OUKQBFOZSA-N
• XLogP: 6.85
• TPSA: 44.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.31
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559081) is (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2c(Cl)cccc2Cl)o1)c1ccc(-n2cccc2)cc1.

What is the InChIKey of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is PGSNUROHVYZOAU-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c25-21-4-3-5-22(26)24(21)29-16-20-11-10-19(30-20)12-13-23(28)17-6-8-18(9-7-17)27-14-1-2-15-27/h1-15H,16H2/b13-12+.

What are the key properties of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 438.31 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).