5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one

C25H32Cl2N2O2 — CID 54155242

About 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one

5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one (PubChem CID 54155242) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

• Compound Name: 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
• PubChem CID: 54155242
• Molecular Formula: C25H32Cl2N2O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.18
• IUPAC Name: 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
• SMILES: [H]/N=C(/COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(C(CC)CCC)C2)N1CCCC1
• InChI: InChI=1S/C25H32Cl2N2O2/c1-3-7-17(4-2)25-9-8-18(30)13-19(25)22-16(14-25)12-20(23(26)24(22)27)31-15-21(28)29-10-5-6-11-29/h12-13,17,28H,3-11,14-15H2,1-2H3/b28-21-
• InChIKey: OKOYWFOBLVBGOC-HFTWOUSFSA-N
• XLogP: 6.56
• TPSA: 53.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one?

The IUPAC name of 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one (CID 54155242) is 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one.

What is the SMILES notation for 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one?

The canonical SMILES for 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one is [H]/N=C(/COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(C(CC)CCC)C2)N1CCCC1.

What is the InChIKey of 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one?

The InChIKey is OKOYWFOBLVBGOC-HFTWOUSFSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-3-7-17(4-2)25-9-8-18(30)13-19(25)22-16(14-25)12-20(23(26)24(22)27)31-15-21(28)29-10-5-6-11-29/h12-13,17,28H,3-11,14-15H2,1-2H3/b28-21-.

What are the key properties of 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one?

5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 463.45 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 54155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).