6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate

C40H46N2O6 — CID 59217453

About 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate

6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate (PubChem CID 59217453) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
• PubChem CID: 59217453
• Molecular Formula: C40H46N2O6
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.34
• IUPAC Name: 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCCCCCOc2ccc(/C=C/C(=O)OCCCCCCOc3ccc(-c4ccccc4)cc3)cc2)c1
• InChI: InChI=1S/C40H46N2O6/c41-35-28-34(29-36(42)30-35)40(44)48-27-11-4-2-9-24-45-37-19-14-31(15-20-37)16-23-39(43)47-26-10-3-1-8-25-46-38-21-17-33(18-22-38)32-12-6-5-7-13-32/h5-7,12-23,28-30H,1-4,8-11,24-27,41-42H2/b23-16+
• InChIKey: CXOVPSHWWPDQCU-XQNSMLJCSA-N
• XLogP: 8.51
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate?

The IUPAC name of 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate (CID 59217453) is 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate.

What is the SMILES notation for 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate?

The canonical SMILES for 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOc2ccc(/C=C/C(=O)OCCCCCCOc3ccc(-c4ccccc4)cc3)cc2)c1.

What is the InChIKey of 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate?

The InChIKey is CXOVPSHWWPDQCU-XQNSMLJCSA-N. The full InChI is InChI=1S/C40H46N2O6/c41-35-28-34(29-36(42)30-35)40(44)48-27-11-4-2-9-24-45-37-19-14-31(15-20-37)16-23-39(43)47-26-10-3-1-8-25-46-38-21-17-33(18-22-38)32-12-6-5-7-13-32/h5-7,12-23,28-30H,1-4,8-11,24-27,41-42H2/b23-16+.

What are the key properties of 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate?

6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate has a molecular weight of 650.82 g/mol, XLogP of 8.51, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate is sourced from PubChem (CID 59217453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).