2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide

C28H40N2O4 — CID 67325861

About 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide

2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide (PubChem CID 67325861) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide
• PubChem CID: 67325861
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCOC(CC)C(=O)NCCNC(=O)c1ccccc1O
• InChI: InChI=1S/C28H40N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-34-26(4-2)28(33)30-22-21-29-27(32)24-19-16-17-20-25(24)31/h5-6,8-9,11-12,14-17,19-20,26,31H,3-4,7,10,13,18,21-23H2,1-2H3,(H,29,32)(H,30,33)/b6-5-,9-8-,12-11-,15-14-
• InChIKey: KGIFFOITAKOBKS-AFSLFLIVSA-N
• XLogP: 5.23
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide?

The IUPAC name of 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide (CID 67325861) is 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide.

What is the SMILES notation for 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide?

The canonical SMILES for 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCOC(CC)C(=O)NCCNC(=O)c1ccccc1O.

What is the InChIKey of 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide?

The InChIKey is KGIFFOITAKOBKS-AFSLFLIVSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-34-26(4-2)28(33)30-22-21-29-27(32)24-19-16-17-20-25(24)31/h5-6,8-9,11-12,14-17,19-20,26,31H,3-4,7,10,13,18,21-23H2,1-2H3,(H,29,32)(H,30,33)/b6-5-,9-8-,12-11-,15-14-.

What are the key properties of 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide?

2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide has a molecular weight of 468.64 g/mol, XLogP of 5.23, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide is sourced from PubChem (CID 67325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).