[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate

C50H64N2O10 — CID 136884093

IUPAC[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCCCCCCCC/N=C/c1ccc(OC(=O)c2ccc(OCCOCCOCCOc3ccc(C(=O)Oc4ccc(/C=N/CCCCCCCC)c(O)c4)cc3)cc2)cc1O
InChIInChI=1S/C50H64N2O10/c1-3-5-7-9-11-13-27-51-37-41-19-25-45(35-47(41)53)61-49(55)39-15-21-43(22-16-39)59-33-31-57-29-30-58-32-34-60-44-23-17-40(18-24-44)50(56)62-46-26-20-42(48(54)36-46)38-52-28-14-12-10-8-6-4-2/h15-26,35-38,53-54H,3-14,27-34H2,1-2H3/b51-37+,52-38+
InChIKeySWCLZRCRBGAALH-KKEORWHISA-N
MW853.07 g/mol
LogP10.59
Rot. Bonds31

About [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate

[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 136884093) has the molecular formula C50H64N2O10 and a molecular weight of 853.07 g/mol. Its IUPAC name is [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID136884093
Molecular FormulaC50H64N2O10
Molecular Weight853.07 g/mol
Exact Mass852.46
IUPAC Name[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCCCCCCCC/N=C/c1ccc(OC(=O)c2ccc(OCCOCCOCCOc3ccc(C(=O)Oc4ccc(/C=N/CCCCCCCC)c(O)c4)cc3)cc2)cc1O
InChIInChI=1S/C50H64N2O10/c1-3-5-7-9-11-13-27-51-37-41-19-25-45(35-47(41)53)61-49(55)39-15-21-43(22-16-39)59-33-31-57-29-30-58-32-34-60-44-23-17-40(18-24-44)50(56)62-46-26-20-42(48(54)36-46)38-52-28-14-12-10-8-6-4-2/h15-26,35-38,53-54H,3-14,27-34H2,1-2H3/b51-37+,52-38+
InChIKeySWCLZRCRBGAALH-KKEORWHISA-N
XLogP10.59
TPSA154.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate with MolForge

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Related Compounds

[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
CID 177478269

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 136884093) is [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate is CCCCCCCC/N=C/c1ccc(OC(=O)c2ccc(OCCOCCOCCOc3ccc(C(=O)Oc4ccc(/C=N/CCCCCCCC)c(O)c4)cc3)cc2)cc1O.
What is the InChIKey of [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is SWCLZRCRBGAALH-KKEORWHISA-N. The full InChI is InChI=1S/C50H64N2O10/c1-3-5-7-9-11-13-27-51-37-41-19-25-45(35-47(41)53)61-49(55)39-15-21-43(22-16-39)59-33-31-57-29-30-58-32-34-60-44-23-17-40(18-24-44)50(56)62-46-26-20-42(48(54)36-46)38-52-28-14-12-10-8-6-4-2/h15-26,35-38,53-54H,3-14,27-34H2,1-2H3/b51-37+,52-38+.
What are the key properties of [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate?
[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 853.07 g/mol, XLogP of 10.59, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 136884093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).