ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate

C26H37NO4 — CID 58248999

IUPACethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C26H37NO4/c1-8-29-26(28)17-31-25-12-10-21(16-23(25)19(4)5)20-9-11-24(22(15-20)18(2)3)30-14-13-27(6)7/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3
InChIKeyZVLWLIQMAPJNGO-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.48
Rot. Bonds11

About ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate

ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate (PubChem CID 58248999) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate
PubChem CID58248999
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C26H37NO4/c1-8-29-26(28)17-31-25-12-10-21(16-23(25)19(4)5)20-9-11-24(22(15-20)18(2)3)30-14-13-27(6)7/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3
InChIKeyZVLWLIQMAPJNGO-UHFFFAOYSA-N
XLogP5.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate (CID 58248999) is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(C(C)C)c2)cc1C(C)C.
What is the InChIKey of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate?
The InChIKey is ZVLWLIQMAPJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-8-29-26(28)17-31-25-12-10-21(16-23(25)19(4)5)20-9-11-24(22(15-20)18(2)3)30-14-13-27(6)7/h9-12,15-16,18-19H,8,13-14,17H2,1-7H3.
What are the key properties of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate?
ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate has a molecular weight of 427.59 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]-3-propan-2-ylphenyl]-2-propan-2-ylphenoxy]acetate is sourced from PubChem (CID 58248999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).