phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate

C52H42N2O2 — CID 163856205

About phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate

phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate (PubChem CID 163856205) has the molecular formula C52H42N2O2 and a molecular weight of 726.92 g/mol. Its IUPAC name is phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate.

Molecular Properties

• Compound Name: phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
• PubChem CID: 163856205
• Molecular Formula: C52H42N2O2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.32
• IUPAC Name: phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
• SMILES: CC(C[C@]1(C[C@]2(CC(C)c3ccccc3)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)C(=O)Oc1ccccc1
• InChI: InChI=1S/C52H42N2O2/c1-34(36-17-5-3-6-18-36)31-51(42-25-13-11-23-40(42)48-44(51)29-37-19-9-15-27-46(37)53-48)33-52(32-35(2)50(55)56-39-21-7-4-8-22-39)43-26-14-12-24-41(43)49-45(52)30-38-20-10-16-28-47(38)54-49/h3-30,34-35H,31-33H2,1-2H3/t34?,35?,51-,52+/m1/s1
• InChIKey: RRDAQWODTDOBOR-MHOHHGAGSA-N
• XLogP: 12.23
• TPSA: 52.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The IUPAC name of phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate (CID 163856205) is phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate.

What is the SMILES notation for phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The canonical SMILES for phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate is CC(C[C@]1(C[C@]2(CC(C)c3ccccc3)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The InChIKey is RRDAQWODTDOBOR-MHOHHGAGSA-N. The full InChI is InChI=1S/C52H42N2O2/c1-34(36-17-5-3-6-18-36)31-51(42-25-13-11-23-40(42)48-44(51)29-37-19-9-15-27-46(37)53-48)33-52(32-35(2)50(55)56-39-21-7-4-8-22-39)43-26-14-12-24-41(43)49-45(52)30-38-20-10-16-28-47(38)54-49/h3-30,34-35H,31-33H2,1-2H3/t34?,35?,51-,52+/m1/s1.

What are the key properties of phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate has a molecular weight of 726.92 g/mol, XLogP of 12.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate is sourced from PubChem (CID 163856205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).