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

C25H20N2O5 — CID 19559056

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

(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559056) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559056
• Molecular Formula: C25H20N2O5
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.14
• IUPAC Name: (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: Cc1cc(OCc2ccc(/C=C/C(=O)c3ccc(-n4cccc4)cc3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H20N2O5/c1-18-16-22(10-12-24(18)27(29)30)31-17-23-9-8-21(32-23)11-13-25(28)19-4-6-20(7-5-19)26-14-2-3-15-26/h2-16H,17H2,1H3/b13-11+
• InChIKey: JFUZONHLTKBGOW-ACCUITESSA-N
• XLogP: 5.76
• TPSA: 87.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559056) is (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is Cc1cc(OCc2ccc(/C=C/C(=O)c3ccc(-n4cccc4)cc3)o2)ccc1[N+](=O)[O-].

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

The InChIKey is JFUZONHLTKBGOW-ACCUITESSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-18-16-22(10-12-24(18)27(29)30)31-17-23-9-8-21(32-23)11-13-25(28)19-4-6-20(7-5-19)26-14-2-3-15-26/h2-16H,17H2,1H3/b13-11+.

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

(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 428.44 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).