[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate

C26H27NO6 — CID 71736094

IUPAC[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCCN(CCOc2ccc(OC(C)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO6/c1-20(28)32-25-12-8-23(9-13-25)30-18-16-27(22-6-4-3-5-7-22)17-19-31-24-10-14-26(15-11-24)33-21(2)29/h3-15H,16-19H2,1-2H3
InChIKeyLMVUCZGORROBLA-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.50
Rot. Bonds11

About [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate

[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate (PubChem CID 71736094) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
PubChem CID71736094
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCCN(CCOc2ccc(OC(C)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO6/c1-20(28)32-25-12-8-23(9-13-25)30-18-16-27(22-6-4-3-5-7-22)17-19-31-24-10-14-26(15-11-24)33-21(2)29/h3-15H,16-19H2,1-2H3
InChIKeyLMVUCZGORROBLA-UHFFFAOYSA-N
XLogP4.50
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N-[2-(4-bromophenoxy)ethyl]-N-ethylaniline
CID 55026790
2-phenoxyacetic acid;phenyl acetate
CID 160680696
phenyl acetate;hydroiodide
CID 172788123
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 102217370
2-methyl-N-(2-phenoxyethyl)-N-phenylpropanamide
CID 141139388
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-ethylaniline
CID 43253527
[4-[2-(N-ethylanilino)ethoxy]phenyl]-trimethylazanium
CID 54226224
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
N-[2-[N-(2-phenoxyethyl)anilino]ethyl]formamide
CID 21407384

Frequently Asked Questions

What is the IUPAC name of [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate?
The IUPAC name of [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate (CID 71736094) is [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate.
What is the SMILES notation for [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate?
The canonical SMILES for [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate is CC(=O)Oc1ccc(OCCN(CCOc2ccc(OC(C)=O)cc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate?
The InChIKey is LMVUCZGORROBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-20(28)32-25-12-8-23(9-13-25)30-18-16-27(22-6-4-3-5-7-22)17-19-31-24-10-14-26(15-11-24)33-21(2)29/h3-15H,16-19H2,1-2H3.
What are the key properties of [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate?
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate has a molecular weight of 449.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate is sourced from PubChem (CID 71736094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).