1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

C23H14Cl2N2O4 — CID 4709886

About 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 4709886) has the molecular formula C23H14Cl2N2O4 and a molecular weight of 453.28 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
• PubChem CID: 4709886
• Molecular Formula: C23H14Cl2N2O4
• Molecular Weight: 453.28 g/mol
• Exact Mass: 452.03
• IUPAC Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C23H14Cl2N2O4/c24-19-9-3-15(14-20(19)25)22-11-12-23(31-22)21(28)10-8-16-2-1-13-26(16)17-4-6-18(7-5-17)27(29)30/h1-14H
• InChIKey: WZVUPDZGMAGVBH-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.28
LogP ≤ 5	6.85
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-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 4709886) is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is O=C(C=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?

The InChIKey is WZVUPDZGMAGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O4/c24-19-9-3-15(14-20(19)25)22-11-12-23(31-22)21(28)10-8-16-2-1-13-26(16)17-4-6-18(7-5-17)27(29)30/h1-14H.

What are the key properties of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 453.28 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 4709886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).