5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid

C51H67NO5 — CID 77446144

IUPAC5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)c(C(=O)O)c1
InChIInChI=1S/C51H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)52-46-43-44-48(47(45-46)51(55)56)57-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,43-45H,3-4,9-10,15-16,21-22,27-28,33-34,39-42H2,1-2H3,(H,52,53)(H,55,56)
InChIKeyMRVVAEWNKWSUEM-UHFFFAOYSA-N
MW774.10 g/mol
LogP14.18
Rot. Bonds31

About 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid

5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid (PubChem CID 77446144) has the molecular formula C51H67NO5 and a molecular weight of 774.10 g/mol. Its IUPAC name is 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid.

Molecular Properties

Compound Name5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
PubChem CID77446144
Molecular FormulaC51H67NO5
Molecular Weight774.10 g/mol
Exact Mass773.50
IUPAC Name5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)c(C(=O)O)c1
InChIInChI=1S/C51H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)52-46-43-44-48(47(45-46)51(55)56)57-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,43-45H,3-4,9-10,15-16,21-22,27-28,33-34,39-42H2,1-2H3,(H,52,53)(H,55,56)
InChIKeyMRVVAEWNKWSUEM-UHFFFAOYSA-N
XLogP14.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.10
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid with MolForge

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Related Compounds

5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 44625984
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid
CID 66695427
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
CID 121307788
3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
CID 72539708
5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
CID 71256807
2-hexadecanoyloxybenzoic acid;2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxybenzoic acid;2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxybenzoic acid;2-[(9Z,11E)-octadeca-9,11-dienoyl]oxybenzoic acid;2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybenzoic acid;2-octadecanoyloxybenzoic acid;2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxybenzoic acid;2-[(Z)-octadec-9-enoyl]oxybenzoic acid;2-[(4E,7E,10E,13E,16E,19E)-tricosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 159272736
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715

Frequently Asked Questions

What is the IUPAC name of 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The IUPAC name of 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid (CID 77446144) is 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid.
What is the SMILES notation for 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The canonical SMILES for 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)c(C(=O)O)c1.
What is the InChIKey of 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The InChIKey is MRVVAEWNKWSUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)52-46-43-44-48(47(45-46)51(55)56)57-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,43-45H,3-4,9-10,15-16,21-22,27-28,33-34,39-42H2,1-2H3,(H,52,53)(H,55,56).
What are the key properties of 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid has a molecular weight of 774.10 g/mol, XLogP of 14.18, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid is sourced from PubChem (CID 77446144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).