(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C24H18ClNO3 — CID 19559298

About (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559298) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559298
• Molecular Formula: C24H18ClNO3
• Molecular Weight: 403.87 g/mol
• Exact Mass: 403.10
• IUPAC Name: (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2cccc(Cl)c2)o1)c1cccc(-n2cccc2)c1
• InChI: InChI=1S/C24H18ClNO3/c25-19-6-4-8-22(16-19)28-17-23-10-9-21(29-23)11-12-24(27)18-5-3-7-20(15-18)26-13-1-2-14-26/h1-16H,17H2/b12-11+
• InChIKey: JOLBIODMAXQSMZ-VAWYXSNFSA-N
• XLogP: 6.20
• TPSA: 44.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.87
LogP ≤ 5	6.20
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-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559298) is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(Cl)c2)o1)c1cccc(-n2cccc2)c1.

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

The InChIKey is JOLBIODMAXQSMZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18ClNO3/c25-19-6-4-8-22(16-19)28-17-23-10-9-21(29-23)11-12-24(27)18-5-3-7-20(15-18)26-13-1-2-14-26/h1-16H,17H2/b12-11+.

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

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 403.87 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).