(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one

C24H16ClNO5 — CID 19561223

About (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 19561223) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 19561223
• Molecular Formula: C24H16ClNO5
• Molecular Weight: 433.85 g/mol
• Exact Mass: 433.07
• IUPAC Name: (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H16ClNO5/c25-19-7-12-24(22(14-19)26(28)29)30-15-21-9-8-20(31-21)10-11-23(27)18-6-5-16-3-1-2-4-17(16)13-18/h1-14H,15H2/b11-10+
• InChIKey: MBTVEHYOFMQSPA-ZHACJKMWSA-N
• XLogP: 6.47
• TPSA: 82.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.85
LogP ≤ 5	6.47
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-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one (CID 19561223) is (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc2ccccc2c1.

What is the InChIKey of (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one?

The InChIKey is MBTVEHYOFMQSPA-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-19-7-12-24(22(14-19)26(28)29)30-15-21-9-8-20(31-21)10-11-23(27)18-6-5-16-3-1-2-4-17(16)13-18/h1-14H,15H2/b11-10+.

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

(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 433.85 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19561223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).