2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate

C28H39NO5 — CID 101349511

IUPAC2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)OCCOCCOCC)cc2)cc1
InChIInChI=1S/C28H39NO5/c1-3-5-6-7-8-9-18-33-27-16-14-26(15-17-27)29-23-24-10-12-25(13-11-24)28(30)34-22-21-32-20-19-31-4-2/h10-17,23H,3-9,18-22H2,1-2H3/b29-23+
InChIKeyUAHYJQVBZKIUSJ-BYNJWEBRSA-N
MW469.62 g/mol
LogP6.39
Rot. Bonds18

About 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate

2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101349511) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101349511
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)OCCOCCOCC)cc2)cc1
InChIInChI=1S/C28H39NO5/c1-3-5-6-7-8-9-18-33-27-16-14-26(15-17-27)29-23-24-10-12-25(13-11-24)28(30)34-22-21-32-20-19-31-4-2/h10-17,23H,3-9,18-22H2,1-2H3/b29-23+
InChIKeyUAHYJQVBZKIUSJ-BYNJWEBRSA-N
XLogP6.39
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[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
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 101015073
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
octyl 4-(benzylideneamino)benzoate
CID 21231557
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate (CID 101349511) is 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)OCCOCCOCC)cc2)cc1.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is UAHYJQVBZKIUSJ-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H39NO5/c1-3-5-6-7-8-9-18-33-27-16-14-26(15-17-27)29-23-24-10-12-25(13-11-24)28(30)34-22-21-32-20-19-31-4-2/h10-17,23H,3-9,18-22H2,1-2H3/b29-23+.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate?
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 469.62 g/mol, XLogP of 6.39, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).