2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran

C37H26O — CID 167304376

About 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran

2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 167304376) has the molecular formula C37H26O and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 167304376
• Molecular Formula: C37H26O
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.20
• IUPAC Name: 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• SMILES: C=C/C=C\c1c(C)c(-c2ccc3oc4cc5ccccc5cc4c3c2)c2ccccc2c1-c1ccccc1
• InChI: InChI=1S/C37H26O/c1-3-4-16-29-24(2)36(30-17-10-11-18-31(30)37(29)25-12-6-5-7-13-25)28-19-20-34-32(22-28)33-21-26-14-8-9-15-27(26)23-35(33)38-34/h3-23H,1H2,2H3/b16-4-
• InChIKey: XESWJCIEYDXOJS-XRVIQIRUSA-N
• XLogP: 10.73
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran (CID 167304376) is 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran is C=C/C=C\c1c(C)c(-c2ccc3oc4cc5ccccc5cc4c3c2)c2ccccc2c1-c1ccccc1.

What is the InChIKey of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is XESWJCIEYDXOJS-XRVIQIRUSA-N. The full InChI is InChI=1S/C37H26O/c1-3-4-16-29-24(2)36(30-17-10-11-18-31(30)37(29)25-12-6-5-7-13-25)28-19-20-34-32(22-28)33-21-26-14-8-9-15-27(26)23-35(33)38-34/h3-23H,1H2,2H3/b16-4-.

What are the key properties of 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 486.61 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 167304376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).