(5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide

C42H55ClN2O4 — CID 129157171

About (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 129157171) has the molecular formula C42H55ClN2O4 and a molecular weight of 687.37 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 129157171
• Molecular Formula: C42H55ClN2O4
• Molecular Weight: 687.37 g/mol
• Exact Mass: 686.39
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCCC)CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C42H55ClN2O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-39(46)45(33-8-6-2)34-44-41(48)42(3,4)49-38-31-27-36(28-32-38)40(47)35-25-29-37(43)30-26-35/h7,9,11-12,14-15,17-18,20-21,25-32H,5-6,8,10,13,16,19,22-24,33-34H2,1-4H3,(H,44,48)/b9-7-,12-11-,15-14-,18-17-,21-20-
• InChIKey: GVAUOMAITSWXPS-UKWJBHCSSA-N
• XLogP: 10.35
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.37
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide (CID 129157171) is (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide.

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

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCCC)CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is GVAUOMAITSWXPS-UKWJBHCSSA-N. The full InChI is InChI=1S/C42H55ClN2O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-39(46)45(33-8-6-2)34-44-41(48)42(3,4)49-38-31-27-36(28-32-38)40(47)35-25-29-37(43)30-26-35/h7,9,11-12,14-15,17-18,20-21,25-32H,5-6,8,10,13,16,19,22-24,33-34H2,1-4H3,(H,44,48)/b9-7-,12-11-,15-14-,18-17-,21-20-.

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

(5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 687.37 g/mol, XLogP of 10.35, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-butyl-N-[[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]methyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 129157171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).