[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate

C50H81NO5 — CID 102179342

IUPAC[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCCCCCCCCCCCCCCC)c(OC)c2)cc1
InChIInChI=1S/C50H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(52)55-46-39-37-45(38-40-46)51-43-44-36-41-47(48(42-44)54-3)56-50(53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-43H,4-35H2,1-3H3/b51-43+
InChIKeyHRPUFKVKLCAYFG-JSBYTUSLSA-N
MW776.20 g/mol
LogP15.78
Rot. Bonds37

About [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate

[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate (PubChem CID 102179342) has the molecular formula C50H81NO5 and a molecular weight of 776.20 g/mol. Its IUPAC name is [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate.

Molecular Properties

Compound Name[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
PubChem CID102179342
Molecular FormulaC50H81NO5
Molecular Weight776.20 g/mol
Exact Mass775.61
IUPAC Name[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCCCCCCCCCCCCCCC)c(OC)c2)cc1
InChIInChI=1S/C50H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(52)55-46-39-37-45(38-40-46)51-43-44-36-41-47(48(42-44)54-3)56-50(53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-43H,4-35H2,1-3H3/b51-43+
InChIKeyHRPUFKVKLCAYFG-JSBYTUSLSA-N
XLogP15.78
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.20
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
CID 3084908
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(2,4-dimethoxyphenyl) pentanoate
CID 91361677

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate?
The IUPAC name of [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate (CID 102179342) is [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate.
What is the SMILES notation for [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate?
The canonical SMILES for [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCCCCCCCCCCCCCCC)c(OC)c2)cc1.
What is the InChIKey of [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate?
The InChIKey is HRPUFKVKLCAYFG-JSBYTUSLSA-N. The full InChI is InChI=1S/C50H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(52)55-46-39-37-45(38-40-46)51-43-44-36-41-47(48(42-44)54-3)56-50(53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-43H,4-35H2,1-3H3/b51-43+.
What are the key properties of [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate?
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate has a molecular weight of 776.20 g/mol, XLogP of 15.78, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate is sourced from PubChem (CID 102179342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).