1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

C23H13Cl2NO5 — CID 3283792

About 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 3283792) has the molecular formula C23H13Cl2NO5 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
• PubChem CID: 3283792
• Molecular Formula: C23H13Cl2NO5
• Molecular Weight: 454.27 g/mol
• Exact Mass: 453.02
• IUPAC Name: 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C23H13Cl2NO5/c24-15-4-7-19(25)18(13-15)22-10-11-23(31-22)20(27)8-5-17-6-9-21(30-17)14-2-1-3-16(12-14)26(28)29/h1-13H
• InChIKey: PFPUEUAVZJLSSN-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 86.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.27
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 3283792) is 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?

The InChIKey is PFPUEUAVZJLSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2NO5/c24-15-4-7-19(25)18(13-15)22-10-11-23(31-22)20(27)8-5-17-6-9-21(30-17)14-2-1-3-16(12-14)26(28)29/h1-13H.

What are the key properties of 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?

1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 454.27 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 3283792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).