(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

C31H40N2O4 — CID 68611043

About (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68611043) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 68611043
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: C=CCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C31H40N2O4/c1-2-3-4-5-6-7-8-23-11-16-29(17-12-23)37-31(35)26-14-9-24(10-15-26)13-18-30(34)36-22-25-19-27(32)21-28(33)20-25/h2,9-10,13-15,18-21,23,29H,1,3-8,11-12,16-17,22,32-33H2/b18-13+
• InChIKey: UUYQEIJCLGIOPZ-QGOAFFKASA-N
• XLogP: 6.85
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (CID 68611043) is (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is C=CCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is UUYQEIJCLGIOPZ-QGOAFFKASA-N. The full InChI is InChI=1S/C31H40N2O4/c1-2-3-4-5-6-7-8-23-11-16-29(17-12-23)37-31(35)26-14-9-24(10-15-26)13-18-30(34)36-22-25-19-27(32)21-28(33)20-25/h2,9-10,13-15,18-21,23,29H,1,3-8,11-12,16-17,22,32-33H2/b18-13+.

What are the key properties of (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?

(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 504.67 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68611043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).