[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate

C56H58F2N2O6 — CID 101127777

IUPAC[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCC)c(F)c6)cc5)c4)cc3)cc2)cc1F
InChIInChI=1S/C56H58F2N2O6/c1-3-5-7-9-11-13-34-63-53-32-28-47(37-51(53)57)59-39-41-18-22-44(23-19-41)55(61)65-49-30-26-43(27-31-49)46-16-15-17-50(36-46)66-56(62)45-24-20-42(21-25-45)40-60-48-29-33-54(52(58)38-48)64-35-14-12-10-8-6-4-2/h15-33,36-40H,3-14,34-35H2,1-2H3/b59-39+,60-40+
InChIKeyNRRIJBHUYCTESU-AAJKECJPSA-N
MW893.08 g/mol
LogP15.05
Rot. Bonds25

About [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate

[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101127777) has the molecular formula C56H58F2N2O6 and a molecular weight of 893.08 g/mol. Its IUPAC name is [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101127777
Molecular FormulaC56H58F2N2O6
Molecular Weight893.08 g/mol
Exact Mass892.43
IUPAC Name[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCC)c(F)c6)cc5)c4)cc3)cc2)cc1F
InChIInChI=1S/C56H58F2N2O6/c1-3-5-7-9-11-13-34-63-53-32-28-47(37-51(53)57)59-39-41-18-22-44(23-19-41)55(61)65-49-30-26-43(27-31-49)46-16-15-17-50(36-46)66-56(62)45-24-20-42(21-25-45)40-60-48-29-33-54(52(58)38-48)64-35-14-12-10-8-6-4-2/h15-33,36-40H,3-14,34-35H2,1-2H3/b59-39+,60-40+
InChIKeyNRRIJBHUYCTESU-AAJKECJPSA-N
XLogP15.05
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.08
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate
CID 101351027
[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate
CID 101351033
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate (CID 101127777) is [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCC)c(F)c6)cc5)c4)cc3)cc2)cc1F.
What is the InChIKey of [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is NRRIJBHUYCTESU-AAJKECJPSA-N. The full InChI is InChI=1S/C56H58F2N2O6/c1-3-5-7-9-11-13-34-63-53-32-28-47(37-51(53)57)59-39-41-18-22-44(23-19-41)55(61)65-49-30-26-43(27-31-49)46-16-15-17-50(36-46)66-56(62)45-24-20-42(21-25-45)40-60-48-29-33-54(52(58)38-48)64-35-14-12-10-8-6-4-2/h15-33,36-40H,3-14,34-35H2,1-2H3/b59-39+,60-40+.
What are the key properties of [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate?
[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 893.08 g/mol, XLogP of 15.05, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101127777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).