(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate

C33H46N2O5 — CID 68613237

About (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate

(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68613237) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 68613237
• Molecular Formula: C33H46N2O5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.34
• IUPAC Name: (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: CCCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCC(CCCC)c3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C33H46N2O5/c1-3-5-7-19-38-30-14-16-31(17-15-30)40-33(37)25-12-9-24(10-13-25)11-18-32(36)39-23-26(8-6-4-2)27-20-28(34)22-29(35)21-27/h9-13,18,20-22,26,30-31H,3-8,14-17,19,23,34-35H2,1-2H3/b18-11+
• InChIKey: XUOOULPYXQTBOH-WOJGMQOQSA-N
• XLogP: 7.06
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate (CID 68613237) is (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate is CCCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCC(CCCC)c3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is XUOOULPYXQTBOH-WOJGMQOQSA-N. The full InChI is InChI=1S/C33H46N2O5/c1-3-5-7-19-38-30-14-16-31(17-15-30)40-33(37)25-12-9-24(10-13-25)11-18-32(36)39-23-26(8-6-4-2)27-20-28(34)22-29(35)21-27/h9-13,18,20-22,26,30-31H,3-8,14-17,19,23,34-35H2,1-2H3/b18-11+.

What are the key properties of (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?

(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 550.74 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68613237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).