[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate

C55H74N2O6 — CID 102078858

IUPAC[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H74N2O6/c1-3-5-7-9-11-13-18-22-42-60-50-36-28-48(29-37-50)54(58)62-52-32-24-46(25-33-52)44-56-40-20-16-15-17-21-41-57-45-47-26-34-53(35-27-47)63-55(59)49-30-38-51(39-31-49)61-43-23-19-14-12-10-8-6-4-2/h24-39,44-45H,3-23,40-43H2,1-2H3/b56-44+,57-45+
InChIKeyUELCWQZRZXPZTP-FEUSTZMNSA-N
MW859.21 g/mol
LogP14.65
Rot. Bonds34

About [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate

[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate (PubChem CID 102078858) has the molecular formula C55H74N2O6 and a molecular weight of 859.21 g/mol. Its IUPAC name is [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
PubChem CID102078858
Molecular FormulaC55H74N2O6
Molecular Weight859.21 g/mol
Exact Mass858.55
IUPAC Name[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H74N2O6/c1-3-5-7-9-11-13-18-22-42-60-50-36-28-48(29-37-50)54(58)62-52-32-24-46(25-33-52)44-56-40-20-16-15-17-21-41-57-45-47-26-34-53(35-27-47)63-55(59)49-30-38-51(39-31-49)61-43-23-19-14-12-10-8-6-4-2/h24-39,44-45H,3-23,40-43H2,1-2H3/b56-44+,57-45+
InChIKeyUELCWQZRZXPZTP-FEUSTZMNSA-N
XLogP14.65
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.21
LogP ≤ 514.65
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'}

Analyze [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016578
[4-[8-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]octyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016601
[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate
CID 101016570
[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
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate (CID 102078858) is [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate?
The InChIKey is UELCWQZRZXPZTP-FEUSTZMNSA-N. The full InChI is InChI=1S/C55H74N2O6/c1-3-5-7-9-11-13-18-22-42-60-50-36-28-48(29-37-50)54(58)62-52-32-24-46(25-33-52)44-56-40-20-16-15-17-21-41-57-45-47-26-34-53(35-27-47)63-55(59)49-30-38-51(39-31-49)61-43-23-19-14-12-10-8-6-4-2/h24-39,44-45H,3-23,40-43H2,1-2H3/b56-44+,57-45+.
What are the key properties of [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate?
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate has a molecular weight of 859.21 g/mol, XLogP of 14.65, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102078858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).