[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

C47H48ClNO4 — CID 167140772

About [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (PubChem CID 167140772) has the molecular formula C47H48ClNO4 and a molecular weight of 726.36 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
• PubChem CID: 167140772
• Molecular Formula: C47H48ClNO4
• Molecular Weight: 726.36 g/mol
• Exact Mass: 725.33
• IUPAC Name: [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
• SMILES: C[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCC2)cc1)c1ccccc1Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C47H48ClNO4/c1-33(49(2)46(51)52-32-42-40-23-13-11-21-38(40)39-22-12-14-24-41(39)42)31-45(50)53-47(36-19-9-6-10-20-36,43-25-15-16-26-44(43)48)37-29-27-35(28-30-37)34-17-7-4-3-5-8-18-34/h6,9-16,19-30,33-34,42H,3-5,7-8,17-18,31-32H2,1-2H3/t33-,47?/m1/s1
• InChIKey: BHKFUDZFYYJFRT-BIMDHKGKSA-N
• XLogP: 11.66
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.36
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The IUPAC name of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (CID 167140772) is [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is C[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCC2)cc1)c1ccccc1Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The InChIKey is BHKFUDZFYYJFRT-BIMDHKGKSA-N. The full InChI is InChI=1S/C47H48ClNO4/c1-33(49(2)46(51)52-32-42-40-23-13-11-21-38(40)39-22-12-14-24-41(39)42)31-45(50)53-47(36-19-9-6-10-20-36,43-25-15-16-26-44(43)48)37-29-27-35(28-30-37)34-17-7-4-3-5-8-18-34/h6,9-16,19-30,33-34,42H,3-5,7-8,17-18,31-32H2,1-2H3/t33-,47?/m1/s1.

What are the key properties of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate has a molecular weight of 726.36 g/mol, XLogP of 11.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is sourced from PubChem (CID 167140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).