[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate

C58H69F2N3O8 — CID 101153427

IUPAC[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5F)cc4)c3[N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C58H69F2N3O8/c1-3-5-7-9-11-13-15-17-19-21-38-68-48-34-36-52(50(59)40-48)61-42-44-26-30-46(31-27-44)57(64)70-54-24-23-25-55(56(54)63(66)67)71-58(65)47-32-28-45(29-33-47)43-62-53-37-35-49(41-51(53)60)69-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40-43H,3-22,38-39H2,1-2H3/b61-42+,62-43+
InChIKeyXWGXMLBTJVWHBB-MPUDLUBRSA-N
MW974.20 g/mol
LogP16.41
Rot. Bonds33

About [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate

[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate (PubChem CID 101153427) has the molecular formula C58H69F2N3O8 and a molecular weight of 974.20 g/mol. Its IUPAC name is [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
PubChem CID101153427
Molecular FormulaC58H69F2N3O8
Molecular Weight974.20 g/mol
Exact Mass973.51
IUPAC Name[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5F)cc4)c3[N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C58H69F2N3O8/c1-3-5-7-9-11-13-15-17-19-21-38-68-48-34-36-52(50(59)40-48)61-42-44-26-30-46(31-27-44)57(64)70-54-24-23-25-55(56(54)63(66)67)71-58(65)47-32-28-45(29-33-47)43-62-53-37-35-49(41-51(53)60)69-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40-43H,3-22,38-39H2,1-2H3/b61-42+,62-43+
InChIKeyXWGXMLBTJVWHBB-MPUDLUBRSA-N
XLogP16.41
TPSA138.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.20
LogP ≤ 516.41
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
CID 101153436
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate (CID 101153427) is [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5F)cc4)c3[N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate?
The InChIKey is XWGXMLBTJVWHBB-MPUDLUBRSA-N. The full InChI is InChI=1S/C58H69F2N3O8/c1-3-5-7-9-11-13-15-17-19-21-38-68-48-34-36-52(50(59)40-48)61-42-44-26-30-46(31-27-44)57(64)70-54-24-23-25-55(56(54)63(66)67)71-58(65)47-32-28-45(29-33-47)43-62-53-37-35-49(41-51(53)60)69-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40-43H,3-22,38-39H2,1-2H3/b61-42+,62-43+.
What are the key properties of [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate?
[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate has a molecular weight of 974.20 g/mol, XLogP of 16.41, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate is sourced from PubChem (CID 101153427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).