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

C22H28O4 — CID 58248990

IUPACethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C22H28O4/c1-6-25-22(24)13-26-21-10-8-17(12-19(21)15(4)5)16-7-9-20(23)18(11-16)14(2)3/h7-12,14-15,23H,6,13H2,1-5H3
InChIKeyXDHIUFGVGIPHQO-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.25
Rot. Bonds7

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

ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate (PubChem CID 58248990) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate
PubChem CID58248990
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nameethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C22H28O4/c1-6-25-22(24)13-26-21-10-8-17(12-19(21)15(4)5)16-7-9-20(23)18(11-16)14(2)3/h7-12,14-15,23H,6,13H2,1-5H3
InChIKeyXDHIUFGVGIPHQO-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate (CID 58248990) is ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(O)c(C(C)C)c2)cc1C(C)C.
What is the InChIKey of ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate?
The InChIKey is XDHIUFGVGIPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-6-25-22(24)13-26-21-10-8-17(12-19(21)15(4)5)16-7-9-20(23)18(11-16)14(2)3/h7-12,14-15,23H,6,13H2,1-5H3.
What are the key properties of ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate?
ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate has a molecular weight of 356.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate is sourced from PubChem (CID 58248990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).