(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C30H38N2O5 — CID 68612868

About (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68612868) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 68612868
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: C=CCCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCCc3ccc(N)cc3N)cc2)CC1
• InChI: InChI=1S/C30H38N2O5/c1-2-3-4-5-19-35-26-13-15-27(16-14-26)37-30(34)24-9-6-22(7-10-24)8-17-29(33)36-20-18-23-11-12-25(31)21-28(23)32/h2,6-12,17,21,26-27H,1,3-5,13-16,18-20,31-32H2/b17-8+
• InChIKey: SIUGXGOJBBJFIH-CAOOACKPSA-N
• XLogP: 5.49
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.49
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 68612868) is (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

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

The canonical SMILES for (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is C=CCCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCCc3ccc(N)cc3N)cc2)CC1.

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

The InChIKey is SIUGXGOJBBJFIH-CAOOACKPSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-2-3-4-5-19-35-26-13-15-27(16-14-26)37-30(34)24-9-6-22(7-10-24)8-17-29(33)36-20-18-23-11-12-25(31)21-28(23)32/h2,6-12,17,21,26-27H,1,3-5,13-16,18-20,31-32H2/b17-8+.

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

(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 506.64 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68612868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).