[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate

C32H41NO5 — CID 150292783

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate
SMILESCCCCCCC=CC=CCC=CC=CC=CC=C/C=C\C(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C32H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(36)38-27-31(35)33-26-28-23-24-29(34)30(25-28)37-2/h8-11,13-25,34H,3-7,12,26-27H2,1-2H3,(H,33,35)/b9-8?,11-10?,14-13?,16-15?,18-17?,20-19?,22-21-
InChIKeyGHYFMRHEWLQGKZ-ZMHWNEDYSA-N
MW519.68 g/mol
LogP6.81
Rot. Bonds18

About [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate (PubChem CID 150292783) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate
PubChem CID150292783
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate
SMILESCCCCCCC=CC=CCC=CC=CC=CC=C/C=C\C(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C32H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(36)38-27-31(35)33-26-28-23-24-29(34)30(25-28)37-2/h8-11,13-25,34H,3-7,12,26-27H2,1-2H3,(H,33,35)/b9-8?,11-10?,14-13?,16-15?,18-17?,20-19?,22-21-
InChIKeyGHYFMRHEWLQGKZ-ZMHWNEDYSA-N
XLogP6.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 10027004
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
CID 174958376
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide;methyl 3-amino-4-hydroxybenzoate
CID 68817622
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 25171466
N-[(3-methoxyphenyl)methyl]octadeca-2,4,6,8-tetraenamide
CID 151157844
(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67825540
2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87381557

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate (CID 150292783) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate is CCCCCCC=CC=CCC=CC=CC=CC=C/C=C\C(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate?
The InChIKey is GHYFMRHEWLQGKZ-ZMHWNEDYSA-N. The full InChI is InChI=1S/C32H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(36)38-27-31(35)33-26-28-23-24-29(34)30(25-28)37-2/h8-11,13-25,34H,3-7,12,26-27H2,1-2H3,(H,33,35)/b9-8?,11-10?,14-13?,16-15?,18-17?,20-19?,22-21-.
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate has a molecular weight of 519.68 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate is sourced from PubChem (CID 150292783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).