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

C20H13Cl2NO5 — CID 19562610

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

(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19562610) has the molecular formula C20H13Cl2NO5 and a molecular weight of 418.23 g/mol. Its IUPAC name is (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
• PubChem CID: 19562610
• Molecular Formula: C20H13Cl2NO5
• Molecular Weight: 418.23 g/mol
• Exact Mass: 417.02
• IUPAC Name: (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H13Cl2NO5/c21-16-5-3-7-19(20(16)22)27-12-14-9-8-13(28-14)10-11-18(24)15-4-1-2-6-17(15)23(25)26/h1-11H,12H2/b11-10+
• InChIKey: OXXJWVONPUXYED-ZHACJKMWSA-N
• XLogP: 5.97
• TPSA: 82.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.23
LogP ≤ 5	5.97
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 (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 19562610) is (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1)c1ccccc1[N+](=O)[O-].

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

The InChIKey is OXXJWVONPUXYED-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H13Cl2NO5/c21-16-5-3-7-19(20(16)22)27-12-14-9-8-13(28-14)10-11-18(24)15-4-1-2-6-17(15)23(25)26/h1-11H,12H2/b11-10+.

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

(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 418.23 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19562610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).