(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate

C32H44N2O5 — CID 90694792

About (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate

(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 90694792) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 90694792
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: CCCCCCCOC1CCC(OC(=O)c2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C32H44N2O5/c1-3-4-5-6-7-18-37-29-13-15-30(16-14-29)39-32(36)25-11-8-24(9-12-25)10-17-31(35)38-22-23(2)26-19-27(33)21-28(34)20-26/h8-12,17,19-21,23,29-30H,3-7,13-16,18,22,33-34H2,1-2H3
• InChIKey: JQUVNIUIHVBRRF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	6.67
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-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate (CID 90694792) is (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate.

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

The canonical SMILES for (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is CCCCCCCOC1CCC(OC(=O)c2ccc(C=CC(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.

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

The InChIKey is JQUVNIUIHVBRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-3-4-5-6-7-18-37-29-13-15-30(16-14-29)39-32(36)25-11-8-24(9-12-25)10-17-31(35)38-22-23(2)26-19-27(33)21-28(34)20-26/h8-12,17,19-21,23,29-30H,3-7,13-16,18,22,33-34H2,1-2H3.

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

(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 536.71 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 90694792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).