(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C42H51N3O3 — CID 53378337

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]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)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C42H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-38(46)43-34-35-44-39(47)32-33-40-45-41(36-27-22-20-23-28-36)42(48-40)37-29-24-21-25-30-37/h3-4,6-7,9-10,12-13,15-16,18-25,27-30H,2,5,8,11,14,17,26,31-35H2,1H3,(H,43,46)(H,44,47)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeySOEDQLGRNPOMMA-KUBAVDMBSA-N
MW645.89 g/mol
LogP9.65
Rot. Bonds22

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 53378337) has the molecular formula C42H51N3O3 and a molecular weight of 645.89 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID53378337
Molecular FormulaC42H51N3O3
Molecular Weight645.89 g/mol
Exact Mass645.39
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]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)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C42H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-38(46)43-34-35-44-39(47)32-33-40-45-41(36-27-22-20-23-28-36)42(48-40)37-29-24-21-25-30-37/h3-4,6-7,9-10,12-13,15-16,18-25,27-30H,2,5,8,11,14,17,26,31-35H2,1H3,(H,43,46)(H,44,47)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeySOEDQLGRNPOMMA-KUBAVDMBSA-N
XLogP9.65
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 59.65
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-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]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-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 53378337) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]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)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is SOEDQLGRNPOMMA-KUBAVDMBSA-N. The full InChI is InChI=1S/C42H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-31-38(46)43-34-35-44-39(47)32-33-40-45-41(36-27-22-20-23-28-36)42(48-40)37-29-24-21-25-30-37/h3-4,6-7,9-10,12-13,15-16,18-25,27-30H,2,5,8,11,14,17,26,31-35H2,1H3,(H,43,46)(H,44,47)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 645.89 g/mol, XLogP of 9.65, 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-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 53378337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).