4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide

C46H54ClN3O5 — CID 118539550

About 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide

4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide (PubChem CID 118539550) has the molecular formula C46H54ClN3O5 and a molecular weight of 764.41 g/mol. Its IUPAC name is 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide
• PubChem CID: 118539550
• Molecular Formula: C46H54ClN3O5
• Molecular Weight: 764.41 g/mol
• Exact Mass: 763.38
• IUPAC Name: 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
• InChI: InChI=1S/C46H54ClN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(51)48-34-35-49-44(53)38-24-30-40(31-25-38)50-45(54)46(2,3)55-41-32-26-37(27-33-41)43(52)36-22-28-39(47)29-23-36/h5-6,8-9,11-12,14-15,17-18,22-33H,4,7,10,13,16,19-21,34-35H2,1-3H3,(H,48,51)(H,49,53)(H,50,54)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: KLSWLZPWMHOTBP-AAQCHOMXSA-N
• XLogP: 10.13
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.41
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide?

The IUPAC name of 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide (CID 118539550) is 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide.

What is the SMILES notation for 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide?

The canonical SMILES for 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1.

What is the InChIKey of 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide?

The InChIKey is KLSWLZPWMHOTBP-AAQCHOMXSA-N. The full InChI is InChI=1S/C46H54ClN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(51)48-34-35-49-44(53)38-24-30-40(31-25-38)50-45(54)46(2,3)55-41-32-26-37(27-33-41)43(52)36-22-28-39(47)29-23-36/h5-6,8-9,11-12,14-15,17-18,22-33H,4,7,10,13,16,19-21,34-35H2,1-3H3,(H,48,51)(H,49,53)(H,50,54)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide?

4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide has a molecular weight of 764.41 g/mol, XLogP of 10.13, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide is sourced from PubChem (CID 118539550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).