8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate

C34H42N2O5 — CID 68528673

About 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate

8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate (PubChem CID 68528673) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate
• PubChem CID: 68528673
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate
• SMILES: CCCCc1ccc(OC(=O)/C=C/c2ccc(OCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C34H42N2O5/c1-2-3-10-26-13-18-32(19-14-26)41-33(37)20-15-27-11-16-31(17-12-27)39-21-8-6-4-5-7-9-22-40-34(38)28-23-29(35)25-30(36)24-28/h11-20,23-25H,2-10,21-22,35-36H2,1H3/b20-15+
• InChIKey: KBTHEJQIYDGTPU-HMMYKYKNSA-N
• XLogP: 7.39
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.39
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate?

The IUPAC name of 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate (CID 68528673) is 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate.

What is the SMILES notation for 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate?

The canonical SMILES for 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate is CCCCc1ccc(OC(=O)/C=C/c2ccc(OCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.

What is the InChIKey of 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate?

The InChIKey is KBTHEJQIYDGTPU-HMMYKYKNSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-2-3-10-26-13-18-32(19-14-26)41-33(37)20-15-27-11-16-31(17-12-27)39-21-8-6-4-5-7-9-22-40-34(38)28-23-29(35)25-30(36)24-28/h11-20,23-25H,2-10,21-22,35-36H2,1H3/b20-15+.

What are the key properties of 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate?

8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate has a molecular weight of 558.72 g/mol, XLogP of 7.39, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate is sourced from PubChem (CID 68528673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).