[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate

C27H35BIN2O6P — CID 159351651

About [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate

[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate (PubChem CID 159351651) has the molecular formula C27H35BIN2O6P and a molecular weight of 652.27 g/mol. Its IUPAC name is [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate.

Molecular Properties

• Compound Name: [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
• PubChem CID: 159351651
• Molecular Formula: C27H35BIN2O6P
• Molecular Weight: 652.27 g/mol
• Exact Mass: 652.14
• IUPAC Name: [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
• SMILES: COCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCOC)cc1C2COC(=O)NB(P)I
• InChI: InChI=1S/C27H35BIN2O6P/c1-35-14-5-9-24(32)21-8-4-7-19-23(17-37-27(34)31-28(29)38)22-16-18(11-12-20(22)26(19)21)6-3-10-25(33)30-13-15-36-2/h4,7-8,11-12,16,23H,3,5-6,9-10,13-15,17,38H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: LHKAYWKMXYRKQP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.27
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate?

The IUPAC name of [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate (CID 159351651) is [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate.

What is the SMILES notation for [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate?

The canonical SMILES for [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate is COCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCOC)cc1C2COC(=O)NB(P)I.

What is the InChIKey of [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate?

The InChIKey is LHKAYWKMXYRKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BIN2O6P/c1-35-14-5-9-24(32)21-8-4-7-19-23(17-37-27(34)31-28(29)38)22-16-18(11-12-20(22)26(19)21)6-3-10-25(33)30-13-15-36-2/h4,7-8,11-12,16,23H,3,5-6,9-10,13-15,17,38H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate?

[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate has a molecular weight of 652.27 g/mol, XLogP of 4.51, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate is sourced from PubChem (CID 159351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).