3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine

C45H44N2O4 — CID 139314948

About 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine

3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine (PubChem CID 139314948) has the molecular formula C45H44N2O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine.

Molecular Properties

• Compound Name: 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine
• PubChem CID: 139314948
• Molecular Formula: C45H44N2O4
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.33
• IUPAC Name: 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine
• SMILES: COCCCN1COc2cc3ccc(C4(c5ccc6cc7c(cc6c5)CN(CCCOC)CO7)c5ccccc5-c5ccccc54)cc3cc2C1
• InChI: InChI=1S/C45H44N2O4/c1-48-19-7-17-46-27-35-21-33-23-37(15-13-31(33)25-43(35)50-29-46)45(41-11-5-3-9-39(41)40-10-4-6-12-42(40)45)38-16-14-32-26-44-36(22-34(32)24-38)28-47(30-51-44)18-8-20-49-2/h3-6,9-16,21-26H,7-8,17-20,27-30H2,1-2H3
• InChIKey: JDYGNDNKQZRTAK-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine?

The IUPAC name of 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine (CID 139314948) is 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine.

What is the SMILES notation for 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine?

The canonical SMILES for 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine is COCCCN1COc2cc3ccc(C4(c5ccc6cc7c(cc6c5)CN(CCCOC)CO7)c5ccccc5-c5ccccc54)cc3cc2C1.

What is the InChIKey of 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine?

The InChIKey is JDYGNDNKQZRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O4/c1-48-19-7-17-46-27-35-21-33-23-37(15-13-31(33)25-43(35)50-29-46)45(41-11-5-3-9-39(41)40-10-4-6-12-42(40)45)38-16-14-32-26-44-36(22-34(32)24-38)28-47(30-51-44)18-8-20-49-2/h3-6,9-16,21-26H,7-8,17-20,27-30H2,1-2H3.

What are the key properties of 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine?

3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine has a molecular weight of 676.86 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine is sourced from PubChem (CID 139314948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).