(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide

C29H39NO3 — CID 53326596

IUPAC(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C29H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)30-24-23-26-21-22-27(31)28(32)25-26/h3-4,6-7,9-12,14-15,17-18,21-22,25,31-32H,2,5,8,13,16,19-20,23-24H2,1H3,(H,30,33)/b4-3-,7-6-,10-9-,12-11-,15-14-,18-17-
InChIKeyJICJSIWGIYQGAO-MBMMKWFLSA-N
MW449.64 g/mol
LogP6.84
Rot. Bonds16

About (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide

(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide (PubChem CID 53326596) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide
PubChem CID53326596
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C29H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)30-24-23-26-21-22-27(31)28(32)25-26/h3-4,6-7,9-12,14-15,17-18,21-22,25,31-32H,2,5,8,13,16,19-20,23-24H2,1H3,(H,30,33)/b4-3-,7-6-,10-9-,12-11-,15-14-,18-17-
InChIKeyJICJSIWGIYQGAO-MBMMKWFLSA-N
XLogP6.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide (CID 53326596) is (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide is CC/C=C\C/C=C\C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide?
The InChIKey is JICJSIWGIYQGAO-MBMMKWFLSA-N. The full InChI is InChI=1S/C29H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)30-24-23-26-21-22-27(31)28(32)25-26/h3-4,6-7,9-12,14-15,17-18,21-22,25,31-32H,2,5,8,13,16,19-20,23-24H2,1H3,(H,30,33)/b4-3-,7-6-,10-9-,12-11-,15-14-,18-17-.
What are the key properties of (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide?
(4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide has a molecular weight of 449.64 g/mol, XLogP of 6.84, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,12Z,15Z,18Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]henicosa-4,7,10,12,15,18-hexaenamide is sourced from PubChem (CID 53326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).