[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate

C54H64N2O6 — CID 101148419

IUPAC[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H64N2O6/c1-3-5-7-9-11-13-15-17-38-59-49-34-26-45(27-35-49)53(57)61-51-30-22-43(23-31-51)41-55-47-20-19-21-48(40-47)56-42-44-24-32-52(33-25-44)62-54(58)46-28-36-50(37-29-46)60-39-18-16-14-12-10-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+
InChIKeyMOOHBMLHHXFEDW-KOUNKJJWSA-N
MW837.11 g/mol
LogP14.67
Rot. Bonds28

About [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate

[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate (PubChem CID 101148419) has the molecular formula C54H64N2O6 and a molecular weight of 837.11 g/mol. Its IUPAC name is [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
PubChem CID101148419
Molecular FormulaC54H64N2O6
Molecular Weight837.11 g/mol
Exact Mass836.48
IUPAC Name[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H64N2O6/c1-3-5-7-9-11-13-15-17-38-59-49-34-26-45(27-35-49)53(57)61-51-30-22-43(23-31-51)41-55-47-20-19-21-48(40-47)56-42-44-24-32-52(33-25-44)62-54(58)46-28-36-50(37-29-46)60-39-18-16-14-12-10-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+
InChIKeyMOOHBMLHHXFEDW-KOUNKJJWSA-N
XLogP14.67
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 514.67
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

[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[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
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate (CID 101148419) is [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate?
The InChIKey is MOOHBMLHHXFEDW-KOUNKJJWSA-N. The full InChI is InChI=1S/C54H64N2O6/c1-3-5-7-9-11-13-15-17-38-59-49-34-26-45(27-35-49)53(57)61-51-30-22-43(23-31-51)41-55-47-20-19-21-48(40-47)56-42-44-24-32-52(33-25-44)62-54(58)46-28-36-50(37-29-46)60-39-18-16-14-12-10-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+.
What are the key properties of [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate?
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate has a molecular weight of 837.11 g/mol, XLogP of 14.67, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 101148419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).