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

C33H38N2O7 — CID 59217447

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

[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate (PubChem CID 59217447) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate
• PubChem CID: 59217447
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate
• SMILES: CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC(=O)CCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C33H38N2O7/c1-2-3-6-19-39-28-14-16-30(17-15-28)42-32(37)18-11-24-9-12-29(13-10-24)41-31(36)8-5-4-7-20-40-33(38)25-21-26(34)23-27(35)22-25/h9-18,21-23H,2-8,19-20,34-35H2,1H3/b18-11+
• InChIKey: ATUSBKDJAZGNQC-WOJGMQOQSA-N
• XLogP: 6.36
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate (CID 59217447) is [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate.

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

The canonical SMILES for [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate is CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC(=O)CCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.

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

The InChIKey is ATUSBKDJAZGNQC-WOJGMQOQSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-2-3-6-19-39-28-14-16-30(17-15-28)42-32(37)18-11-24-9-12-29(13-10-24)41-31(36)8-5-4-7-20-40-33(38)25-21-26(34)23-27(35)22-25/h9-18,21-23H,2-8,19-20,34-35H2,1H3/b18-11+.

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

[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate has a molecular weight of 574.67 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate is sourced from PubChem (CID 59217447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).