4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene

C30H26O4 — CID 89395814

About 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene

4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene (PubChem CID 89395814) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene.

Molecular Properties

• Compound Name: 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
• PubChem CID: 89395814
• Molecular Formula: C30H26O4
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.18
• IUPAC Name: 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
• SMILES: CCc1ccc2c(OCC34C=CC(=CC3)O4)c3ccccc3c(OCC34C=CC(=CC3)O4)c2c1
• InChI: InChI=1S/C30H26O4/c1-2-20-7-8-25-26(17-20)28(32-19-30-15-11-22(34-30)12-16-30)24-6-4-3-5-23(24)27(25)31-18-29-13-9-21(33-29)10-14-29/h3-13,15,17H,2,14,16,18-19H2,1H3
• InChIKey: NJSNYRWIPJURAF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?

The IUPAC name of 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene (CID 89395814) is 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene.

What is the SMILES notation for 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?

The canonical SMILES for 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene is CCc1ccc2c(OCC34C=CC(=CC3)O4)c3ccccc3c(OCC34C=CC(=CC3)O4)c2c1.

What is the InChIKey of 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?

The InChIKey is NJSNYRWIPJURAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-2-20-7-8-25-26(17-20)28(32-19-30-15-11-22(34-30)12-16-30)24-6-4-3-5-23(24)27(25)31-18-29-13-9-21(33-29)10-14-29/h3-13,15,17H,2,14,16,18-19H2,1H3.

What are the key properties of 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?

4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene has a molecular weight of 450.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene is sourced from PubChem (CID 89395814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).