[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate

C81H126N2O8 — CID 136790261

IUPAC[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc4O)cc3)oc2c1
InChIInChI=1S/C81H126N2O8/c1-5-9-13-17-21-25-29-30-31-32-33-34-38-39-43-47-59-86-72-57-58-74-76(66-72)91-80(83-74)68-51-54-71(55-52-68)82-67-69-53-56-73(65-75(69)84)90-81(85)70-63-77(87-60-48-44-40-35-26-22-18-14-10-6-2)79(89-62-50-46-42-37-28-24-20-16-12-8-4)78(64-70)88-61-49-45-41-36-27-23-19-15-11-7-3/h51-58,63-67,84H,5-50,59-62H2,1-4H3/b82-67+
InChIKeyOFCRDLQKORXFDU-BNEYFMNZSA-N
MW1255.90 g/mol
LogP25.71
Rot. Bonds59

About [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate

[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate (PubChem CID 136790261) has the molecular formula C81H126N2O8 and a molecular weight of 1255.90 g/mol. Its IUPAC name is [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
PubChem CID136790261
Molecular FormulaC81H126N2O8
Molecular Weight1255.90 g/mol
Exact Mass1254.95
IUPAC Name[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc4O)cc3)oc2c1
InChIInChI=1S/C81H126N2O8/c1-5-9-13-17-21-25-29-30-31-32-33-34-38-39-43-47-59-86-72-57-58-74-76(66-72)91-80(83-74)68-51-54-71(55-52-68)82-67-69-53-56-73(65-75(69)84)90-81(85)70-63-77(87-60-48-44-40-35-26-22-18-14-10-6-2)79(89-62-50-46-42-37-28-24-20-16-12-8-4)78(64-70)88-61-49-45-41-36-27-23-19-15-11-7-3/h51-58,63-67,84H,5-50,59-62H2,1-4H3/b82-67+
InChIKeyOFCRDLQKORXFDU-BNEYFMNZSA-N
XLogP25.71
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.90
LogP ≤ 525.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[3-hydroxy-4-[[4-(6-tetradecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 136790257
[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136776930
[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate
CID 136776929
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate?
The IUPAC name of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate (CID 136790261) is [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate?
The canonical SMILES for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc4O)cc3)oc2c1.
What is the InChIKey of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate?
The InChIKey is OFCRDLQKORXFDU-BNEYFMNZSA-N. The full InChI is InChI=1S/C81H126N2O8/c1-5-9-13-17-21-25-29-30-31-32-33-34-38-39-43-47-59-86-72-57-58-74-76(66-72)91-80(83-74)68-51-54-71(55-52-68)82-67-69-53-56-73(65-75(69)84)90-81(85)70-63-77(87-60-48-44-40-35-26-22-18-14-10-6-2)79(89-62-50-46-42-37-28-24-20-16-12-8-4)78(64-70)88-61-49-45-41-36-27-23-19-15-11-7-3/h51-58,63-67,84H,5-50,59-62H2,1-4H3/b82-67+.
What are the key properties of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate?
[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate has a molecular weight of 1255.90 g/mol, XLogP of 25.71, 59 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 136790261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).