3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate

C54H72FNO5 — CID 72539708

IUPAC3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCNC(=O)c1cc(F)ccc1OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C54H72FNO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-52(57)60-47-41-46-56-54(59)50-48-49(55)44-45-51(50)61-53(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,44-45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-43,46-47H2,1-2H3,(H,56,59)
InChIKeyOHGHAXZEAYQXBP-UHFFFAOYSA-N
MW834.17 g/mol
LogP14.35
Rot. Bonds34

About 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate

3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 72539708) has the molecular formula C54H72FNO5 and a molecular weight of 834.17 g/mol. Its IUPAC name is 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
PubChem CID72539708
Molecular FormulaC54H72FNO5
Molecular Weight834.17 g/mol
Exact Mass833.54
IUPAC Name3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCNC(=O)c1cc(F)ccc1OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C54H72FNO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-52(57)60-47-41-46-56-54(59)50-48-49(55)44-45-51(50)61-53(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,44-45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-43,46-47H2,1-2H3,(H,56,59)
InChIKeyOHGHAXZEAYQXBP-UHFFFAOYSA-N
XLogP14.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.17
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
CID 59193242
[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 59193318
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21044050
5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid
CID 59193317
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
[3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
CID 72539738
3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60589390
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 171117684
N-[3-(2-aminoethoxy)propyl]-2,5-difluorobenzamide
CID 106307851
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317

Frequently Asked Questions

What is the IUPAC name of 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate (CID 72539708) is 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCNC(=O)c1cc(F)ccc1OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is OHGHAXZEAYQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72FNO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-52(57)60-47-41-46-56-54(59)50-48-49(55)44-45-51(50)61-53(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,44-45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-43,46-47H2,1-2H3,(H,56,59).
What are the key properties of 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate?
3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 834.17 g/mol, XLogP of 14.35, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 72539708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).