[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate

C28H41NO4 — CID 174958376

IUPAC[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)ONCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)33-29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,29-30H,3-6,9,12,15,18-20,24H2,1-2H3
InChIKeyHIRYJONQDGNZNQ-UHFFFAOYSA-N
MW455.64 g/mol
LogP7.09
Rot. Bonds18

About [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate

[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate (PubChem CID 174958376) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
PubChem CID174958376
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)ONCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)33-29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,29-30H,3-6,9,12,15,18-20,24H2,1-2H3
InChIKeyHIRYJONQDGNZNQ-UHFFFAOYSA-N
XLogP7.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10027004
(Z)-N-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
CID 66562707
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 44589214
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
20-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
CID 85096843

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate (CID 174958376) is [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)ONCc1ccc(O)c(OC)c1.
What is the InChIKey of [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate?
The InChIKey is HIRYJONQDGNZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)33-29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,29-30H,3-6,9,12,15,18-20,24H2,1-2H3.
What are the key properties of [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate?
[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate has a molecular weight of 455.64 g/mol, XLogP of 7.09, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 174958376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).