[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate

C34H47NO3 — CID 70420704

IUPAC[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)Nc1ccccc1CCc1ccccc1
InChIInChI=1S/C34H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-34(37)38-29-33(36)35-32-25-21-20-24-31(32)28-27-30-22-17-16-18-23-30/h6-7,9-10,16-18,20-25H,2-5,8,11-15,19,26-29H2,1H3,(H,35,36)/b7-6-,10-9-
InChIKeyZKZYFORYJRKLOW-HZJYTTRNSA-N
MW517.75 g/mol
LogP8.77
Rot. Bonds20

About [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 70420704) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID70420704
Molecular FormulaC34H47NO3
Molecular Weight517.75 g/mol
Exact Mass517.36
IUPAC Name[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)Nc1ccccc1CCc1ccccc1
InChIInChI=1S/C34H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-34(37)38-29-33(36)35-32-25-21-20-24-31(32)28-27-30-22-17-16-18-23-30/h6-7,9-10,16-18,20-25H,2-5,8,11-15,19,26-29H2,1H3,(H,35,36)/b7-6-,10-9-
InChIKeyZKZYFORYJRKLOW-HZJYTTRNSA-N
XLogP8.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[2-(2-ethylanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 9067652
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
N-(2-ethylphenyl)undecanamide
CID 5078439
propyl icosa-8,11,14-trienoate
CID 54202296
N-(2-ethylphenyl)heptanamide
CID 4582103
phenacyl octadec-6-enoate
CID 71430261
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764
[2-(4-fluoroanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 17259335
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
N-(2-hydroxyphenyl)icosa-5,8,11,14-tetraenamide
CID 54249873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 70420704) is [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)Nc1ccccc1CCc1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZKZYFORYJRKLOW-HZJYTTRNSA-N. The full InChI is InChI=1S/C34H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-34(37)38-29-33(36)35-32-25-21-20-24-31(32)28-27-30-22-17-16-18-23-30/h6-7,9-10,16-18,20-25H,2-5,8,11-15,19,26-29H2,1H3,(H,35,36)/b7-6-,10-9-.
What are the key properties of [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 517.75 g/mol, XLogP of 8.77, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(2-phenylethyl)anilino]ethyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 70420704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).