(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide

C28H39NO2 — CID 162516978

IUPAC(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C28H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(30)29-25-26-21-20-22-27(24-26)31-2/h4-5,7-8,10-11,13-14,16-17,20-22,24H,3,6,9,12,15,18-19,23,25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyGODCTFACNKXOBA-JEBPEJKESA-N
MW421.63 g/mol
LogP7.23
Rot. Bonds16

About (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 162516978) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID162516978
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C28H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(30)29-25-26-21-20-22-27(24-26)31-2/h4-5,7-8,10-11,13-14,16-17,20-22,24H,3,6,9,12,15,18-19,23,25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyGODCTFACNKXOBA-JEBPEJKESA-N
XLogP7.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide (CID 162516978) is (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is GODCTFACNKXOBA-JEBPEJKESA-N. The full InChI is InChI=1S/C28H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(30)29-25-26-21-20-22-27(24-26)31-2/h4-5,7-8,10-11,13-14,16-17,20-22,24H,3,6,9,12,15,18-19,23,25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide?
(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 421.63 g/mol, XLogP of 7.23, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 162516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).