2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one

C47H58N2O6 — CID 174391219

About 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one

2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one (PubChem CID 174391219) has the molecular formula C47H58N2O6 and a molecular weight of 746.99 g/mol. Its IUPAC name is 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one.

Molecular Properties

• Compound Name: 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
• PubChem CID: 174391219
• Molecular Formula: C47H58N2O6
• Molecular Weight: 746.99 g/mol
• Exact Mass: 746.43
• IUPAC Name: 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one
• SMILES: CCCCOc1ccc2c(c1)C(=O)c1cccc(OCCCN(CC)CC)c1-2.CCCCOc1ccc2c(c1)C(=O)c1cccc(OCCN3CCCC3)c1-2
• InChI: InChI=1S/C24H31NO3.C23H27NO3/c1-4-7-15-27-18-12-13-19-21(17-18)24(26)20-10-8-11-22(23(19)20)28-16-9-14-25(5-2)6-3;1-2-3-14-26-17-9-10-18-20(16-17)23(25)19-7-6-8-21(22(18)19)27-15-13-24-11-4-5-12-24/h8,10-13,17H,4-7,9,14-16H2,1-3H3;6-10,16H,2-5,11-15H2,1H3
• InChIKey: ZZIBEJQLNGVACJ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one?

The IUPAC name of 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one (CID 174391219) is 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one.

What is the SMILES notation for 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one?

The canonical SMILES for 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one is CCCCOc1ccc2c(c1)C(=O)c1cccc(OCCCN(CC)CC)c1-2.CCCCOc1ccc2c(c1)C(=O)c1cccc(OCCN3CCCC3)c1-2.

What is the InChIKey of 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one?

The InChIKey is ZZIBEJQLNGVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C23H27NO3/c1-4-7-15-27-18-12-13-19-21(17-18)24(26)20-10-8-11-22(23(19)20)28-16-9-14-25(5-2)6-3;1-2-3-14-26-17-9-10-18-20(16-17)23(25)19-7-6-8-21(22(18)19)27-15-13-24-11-4-5-12-24/h8,10-13,17H,4-7,9,14-16H2,1-3H3;6-10,16H,2-5,11-15H2,1H3.

What are the key properties of 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one?

2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one has a molecular weight of 746.99 g/mol, XLogP of 9.74, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-5-[3-(diethylamino)propoxy]fluoren-9-one;2-butoxy-5-(2-pyrrolidin-1-ylethoxy)fluoren-9-one is sourced from PubChem (CID 174391219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).