10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine

C39H28O3 — CID 146426515

About 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine

10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine (PubChem CID 146426515) has the molecular formula C39H28O3 and a molecular weight of 544.65 g/mol. Its IUPAC name is 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine.

Molecular Properties

• Compound Name: 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine
• PubChem CID: 146426515
• Molecular Formula: C39H28O3
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.20
• IUPAC Name: 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine
• SMILES: C=C/C=C\c1oc2ccc(-c3ccc4c(c3)-c3ccc(-c5cccc6c5oc5ccccc56)cc3COC4)cc2c1C
• InChI: InChI=1S/C39H28O3/c1-3-4-11-36-24(2)34-20-26(16-18-38(34)41-36)25-13-14-28-22-40-23-29-19-27(15-17-30(29)35(28)21-25)31-9-7-10-33-32-8-5-6-12-37(32)42-39(31)33/h3-21H,1,22-23H2,2H3/b11-4-
• InChIKey: SEVJBYOMUMZATK-WCIBSUBMSA-N
• XLogP: 10.87
• TPSA: 35.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine?

The IUPAC name of 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine (CID 146426515) is 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine.

What is the SMILES notation for 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine?

The canonical SMILES for 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine is C=C/C=C\c1oc2ccc(-c3ccc4c(c3)-c3ccc(-c5cccc6c5oc5ccccc56)cc3COC4)cc2c1C.

What is the InChIKey of 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine?

The InChIKey is SEVJBYOMUMZATK-WCIBSUBMSA-N. The full InChI is InChI=1S/C39H28O3/c1-3-4-11-36-24(2)34-20-26(16-18-38(34)41-36)25-13-14-28-22-40-23-29-19-27(15-17-30(29)35(28)21-25)31-9-7-10-33-32-8-5-6-12-37(32)42-39(31)33/h3-21H,1,22-23H2,2H3/b11-4-.

What are the key properties of 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine?

10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine has a molecular weight of 544.65 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine is sourced from PubChem (CID 146426515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).