[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate

C41H44N2O7 — CID 144596314

IUPAC[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N2O7/c1-5-29-11-13-32(14-12-29)40(45)49-35-23-15-30(16-24-35)37(6-2)42-43-38(7-3)31-17-25-36(26-18-31)50-41(46)33-19-21-34(22-20-33)47-27-9-10-28-48-39(44)8-4/h11-26H,5-10,27-28H2,1-4H3/b42-37+,43-38+
InChIKeyIKDRWXCKJYREED-QMGZYAOISA-N
MW676.81 g/mol
LogP8.81
Rot. Bonds17

About [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate

[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate (PubChem CID 144596314) has the molecular formula C41H44N2O7 and a molecular weight of 676.81 g/mol. Its IUPAC name is [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate
PubChem CID144596314
Molecular FormulaC41H44N2O7
Molecular Weight676.81 g/mol
Exact Mass676.31
IUPAC Name[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N2O7/c1-5-29-11-13-32(14-12-29)40(45)49-35-23-15-30(16-24-35)37(6-2)42-43-38(7-3)31-17-25-36(26-18-31)50-41(46)33-19-21-34(22-20-33)47-27-9-10-28-48-39(44)8-4/h11-26H,5-10,27-28H2,1-4H3/b42-37+,43-38+
InChIKeyIKDRWXCKJYREED-QMGZYAOISA-N
XLogP8.81
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
CID 58451738
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate?
The IUPAC name of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate (CID 144596314) is [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate is CCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(CC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate?
The InChIKey is IKDRWXCKJYREED-QMGZYAOISA-N. The full InChI is InChI=1S/C41H44N2O7/c1-5-29-11-13-32(14-12-29)40(45)49-35-23-15-30(16-24-35)37(6-2)42-43-38(7-3)31-17-25-36(26-18-31)50-41(46)33-19-21-34(22-20-33)47-27-9-10-28-48-39(44)8-4/h11-26H,5-10,27-28H2,1-4H3/b42-37+,43-38+.
What are the key properties of [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate?
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate has a molecular weight of 676.81 g/mol, XLogP of 8.81, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate is sourced from PubChem (CID 144596314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).