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

C41H51ClN2O4 — CID 51348885

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]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)NCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C41H51ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(45)43-32-33-44-40(47)41(2,3)48-37-30-26-35(27-31-37)39(46)34-24-28-36(42)29-25-34/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-33H2,1-3H3,(H,43,45)(H,44,47)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyJPCBJFISBYVUOI-YNUSHXQLSA-N
MW671.32 g/mol
LogP9.44
Rot. Bonds22

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

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 51348885) has the molecular formula C41H51ClN2O4 and a molecular weight of 671.32 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID51348885
Molecular FormulaC41H51ClN2O4
Molecular Weight671.32 g/mol
Exact Mass670.35
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]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)NCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C41H51ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(45)43-32-33-44-40(47)41(2,3)48-37-30-26-35(27-31-37)39(46)34-24-28-36(42)29-25-34/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-33H2,1-3H3,(H,43,45)(H,44,47)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyJPCBJFISBYVUOI-YNUSHXQLSA-N
XLogP9.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.32
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]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-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 51348885) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]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)NCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is JPCBJFISBYVUOI-YNUSHXQLSA-N. The full InChI is InChI=1S/C41H51ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(45)43-32-33-44-40(47)41(2,3)48-37-30-26-35(27-31-37)39(46)34-24-28-36(42)29-25-34/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-33H2,1-3H3,(H,43,45)(H,44,47)/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-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 671.32 g/mol, XLogP of 9.44, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 51348885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).