2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate

C33H45NO5 — CID 71016193

About 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 71016193) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 71016193
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate
• SMILES: CCOCCOCCOCCOC(=O)C1=CCC([C@H]2CCCC(NC(C)c3cccc4ccccc34)C2)C=C1
• InChI: InChI=1S/C33H45NO5/c1-3-36-18-19-37-20-21-38-22-23-39-33(35)28-16-14-26(15-17-28)29-10-6-11-30(24-29)34-25(2)31-13-7-9-27-8-4-5-12-32(27)31/h4-5,7-9,12-14,16-17,25-26,29-30,34H,3,6,10-11,15,18-24H2,1-2H3/t25?,26?,29-,30?/m0/s1
• InChIKey: JXAKTBXMRAOODN-RERUELHHSA-N
• XLogP: 6.16
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate (CID 71016193) is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate is CCOCCOCCOCCOC(=O)C1=CCC([C@H]2CCCC(NC(C)c3cccc4ccccc34)C2)C=C1.

What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate?

The InChIKey is JXAKTBXMRAOODN-RERUELHHSA-N. The full InChI is InChI=1S/C33H45NO5/c1-3-36-18-19-37-20-21-38-22-23-39-33(35)28-16-14-26(15-17-28)29-10-6-11-30(24-29)34-25(2)31-13-7-9-27-8-4-5-12-32(27)31/h4-5,7-9,12-14,16-17,25-26,29-30,34H,3,6,10-11,15,18-24H2,1-2H3/t25?,26?,29-,30?/m0/s1.

What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate?

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 535.73 g/mol, XLogP of 6.16, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 71016193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).