[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate

C51H64N2O8 — CID 135137297

IUPAC[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(CC)/C(=N\OC(O)c1ccccc1)C(=O)c1ccc(OCCCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C51H64N2O8/c1-5-9-15-23-39(8-4)47(53-61-51(57)43-26-18-14-19-27-43)49(55)41-30-34-45(35-31-41)59-37-21-12-11-20-36-58-44-32-28-40(29-33-44)48(54)46(38(7-3)22-10-6-2)52-60-50(56)42-24-16-13-17-25-42/h13-14,16-19,24-35,38-39,51,57H,5-12,15,20-23,36-37H2,1-4H3/b52-46+,53-47+
InChIKeyMBAYVMOLNYMIJM-HXCKQWCNSA-N
MW833.08 g/mol
LogP12.17
Rot. Bonds29

About [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate

[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate (PubChem CID 135137297) has the molecular formula C51H64N2O8 and a molecular weight of 833.08 g/mol. Its IUPAC name is [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
PubChem CID135137297
Molecular FormulaC51H64N2O8
Molecular Weight833.08 g/mol
Exact Mass832.47
IUPAC Name[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
SMILESCCCCCC(CC)/C(=N\OC(O)c1ccccc1)C(=O)c1ccc(OCCCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C51H64N2O8/c1-5-9-15-23-39(8-4)47(53-61-51(57)43-26-18-14-19-27-43)49(55)41-30-34-45(35-31-41)59-37-21-12-11-20-36-58-44-32-28-40(29-33-44)48(54)46(38(7-3)22-10-6-2)52-60-50(56)42-24-16-13-17-25-42/h13-14,16-19,24-35,38-39,51,57H,5-12,15,20-23,36-37H2,1-4H3/b52-46+,53-47+
InChIKeyMBAYVMOLNYMIJM-HXCKQWCNSA-N
XLogP12.17
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.08
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate with MolForge

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Related Compounds

1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 135132466
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate (CID 135137297) is [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate is CCCCCC(CC)/C(=N\OC(O)c1ccccc1)C(=O)c1ccc(OCCCCCCOc2ccc(C(=O)/C(=N/OC(=O)c3ccccc3)C(CC)CCCC)cc2)cc1.
What is the InChIKey of [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
The InChIKey is MBAYVMOLNYMIJM-HXCKQWCNSA-N. The full InChI is InChI=1S/C51H64N2O8/c1-5-9-15-23-39(8-4)47(53-61-51(57)43-26-18-14-19-27-43)49(55)41-30-34-45(35-31-41)59-37-21-12-11-20-36-58-44-32-28-40(29-33-44)48(54)46(38(7-3)22-10-6-2)52-60-50(56)42-24-16-13-17-25-42/h13-14,16-19,24-35,38-39,51,57H,5-12,15,20-23,36-37H2,1-4H3/b52-46+,53-47+.
What are the key properties of [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate?
[(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate has a molecular weight of 833.08 g/mol, XLogP of 12.17, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-ethyl-1-[4-[6-[4-[(2E)-3-ethyl-2-[hydroxy(phenyl)methoxy]iminooctanoyl]phenoxy]hexoxy]phenyl]-1-oxoheptan-2-ylidene]amino] benzoate is sourced from PubChem (CID 135137297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).