(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide

C44H58ClN3O4 — CID 67093578

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCNCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H58ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-41(49)47-34-23-33-46-35-36-48-43(51)44(2,3)52-40-31-27-38(28-32-40)42(50)37-25-29-39(45)30-26-37/h5-6,8-9,11-12,14-15,17-18,20-21,25-32,46H,4,7,10,13,16,19,22-24,33-36H2,1-3H3,(H,47,49)(H,48,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyQGKITABSSRUUTL-YNUSHXQLSA-N
MW728.42 g/mol
LogP9.42
Rot. Bonds26

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 67093578) has the molecular formula C44H58ClN3O4 and a molecular weight of 728.42 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID67093578
Molecular FormulaC44H58ClN3O4
Molecular Weight728.42 g/mol
Exact Mass727.41
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCNCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H58ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-41(49)47-34-23-33-46-35-36-48-43(51)44(2,3)52-40-31-27-38(28-32-40)42(50)37-25-29-39(45)30-26-37/h5-6,8-9,11-12,14-15,17-18,20-21,25-32,46H,4,7,10,13,16,19,22-24,33-36H2,1-3H3,(H,47,49)(H,48,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyQGKITABSSRUUTL-YNUSHXQLSA-N
XLogP9.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.42
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 67093578) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCNCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is QGKITABSSRUUTL-YNUSHXQLSA-N. The full InChI is InChI=1S/C44H58ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-41(49)47-34-23-33-46-35-36-48-43(51)44(2,3)52-40-31-27-38(28-32-40)42(50)37-25-29-39(45)30-26-37/h5-6,8-9,11-12,14-15,17-18,20-21,25-32,46H,4,7,10,13,16,19,22-24,33-36H2,1-3H3,(H,47,49)(H,48,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 728.42 g/mol, XLogP of 9.42, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 67093578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).