[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate

C66H87FN2O8 — CID 136700469

IUPAC[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1
InChIInChI=1S/C66H87FN2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-74-57-38-31-52(32-39-57)65(72)76-59-42-35-54(63(70)48-59)50-68-56-37-44-61(67)62(47-56)69-51-55-36-43-60(49-64(55)71)77-66(73)53-33-40-58(41-34-53)75-46-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-44,47-51,70-71H,3-30,45-46H2,1-2H3/b68-50+,69-51+
InChIKeyUBTGCAMTASVZIY-LHCQTXBBSA-N
MW1055.43 g/mol
LogP18.90
Rot. Bonds40

About [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate

[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate (PubChem CID 136700469) has the molecular formula C66H87FN2O8 and a molecular weight of 1055.43 g/mol. Its IUPAC name is [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
PubChem CID136700469
Molecular FormulaC66H87FN2O8
Molecular Weight1055.43 g/mol
Exact Mass1054.64
IUPAC Name[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1
InChIInChI=1S/C66H87FN2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-74-57-38-31-52(32-39-57)65(72)76-59-42-35-54(63(70)48-59)50-68-56-37-44-61(67)62(47-56)69-51-55-36-43-60(49-64(55)71)77-66(73)53-33-40-58(41-34-53)75-46-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-44,47-51,70-71H,3-30,45-46H2,1-2H3/b68-50+,69-51+
InChIKeyUBTGCAMTASVZIY-LHCQTXBBSA-N
XLogP18.90
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.43
LogP ≤ 518.90
H-Bond Donors ≤ 52
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

[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525

Frequently Asked Questions

What is the IUPAC name of [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate?
The IUPAC name of [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate (CID 136700469) is [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate.
What is the SMILES notation for [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate?
The canonical SMILES for [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(F)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1.
What is the InChIKey of [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate?
The InChIKey is UBTGCAMTASVZIY-LHCQTXBBSA-N. The full InChI is InChI=1S/C66H87FN2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-74-57-38-31-52(32-39-57)65(72)76-59-42-35-54(63(70)48-59)50-68-56-37-44-61(67)62(47-56)69-51-55-36-43-60(49-64(55)71)77-66(73)53-33-40-58(41-34-53)75-46-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-44,47-51,70-71H,3-30,45-46H2,1-2H3/b68-50+,69-51+.
What are the key properties of [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate?
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate has a molecular weight of 1055.43 g/mol, XLogP of 18.90, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate is sourced from PubChem (CID 136700469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).