N-phenacyldocosa-4,7,10,13,16,19-hexaenamide

C30H39NO2 — CID 123665751

IUPACN-phenacyldocosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C30H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)31-27-29(32)28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,31,33)
InChIKeyJOGAJFJQRUDWAQ-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.46
Rot. Bonds17

About N-phenacyldocosa-4,7,10,13,16,19-hexaenamide

N-phenacyldocosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123665751) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-phenacyldocosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-phenacyldocosa-4,7,10,13,16,19-hexaenamide
PubChem CID123665751
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC NameN-phenacyldocosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C30H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)31-27-29(32)28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,31,33)
InChIKeyJOGAJFJQRUDWAQ-UHFFFAOYSA-N
XLogP7.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
3-ethoxy-N-phenacylpropanamide
CID 64991407
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-chlorophenyl)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 90008849
(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide
CID 155558936
3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide
CID 144762883
2-[3-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoylamino]acetic acid
CID 144753909
2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
CID 118000546
3-methyl-N-phenacylpentanamide
CID 114874845
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2,6-difluorophenyl)docosa-4,7,10,13,16,19-hexaenamide
CID 100984282
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975

Frequently Asked Questions

What is the IUPAC name of N-phenacyldocosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-phenacyldocosa-4,7,10,13,16,19-hexaenamide (CID 123665751) is N-phenacyldocosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-phenacyldocosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-phenacyldocosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)c1ccccc1.
What is the InChIKey of N-phenacyldocosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is JOGAJFJQRUDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)31-27-29(32)28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,31,33).
What are the key properties of N-phenacyldocosa-4,7,10,13,16,19-hexaenamide?
N-phenacyldocosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 445.65 g/mol, XLogP of 7.46, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenacyldocosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123665751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).