ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

C22H28O4 — CID 122498834

IUPACethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C22H28O4/c1-6-25-22(24)13-26-18-9-15(4)20(16(5)10-18)12-17-7-8-21(23)19(11-17)14(2)3/h7-11,14,23H,6,12-13H2,1-5H3
InChIKeyDNNBNKZXTISBCG-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.67
Rot. Bonds7

About ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122498834) 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)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122498834
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nameethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C22H28O4/c1-6-25-22(24)13-26-18-9-15(4)20(16(5)10-18)12-17-7-8-21(23)19(11-17)14(2)3/h7-11,14,23H,6,12-13H2,1-5H3
InChIKeyDNNBNKZXTISBCG-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 19592
Sobetirome
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2-Naphthoxyacetic acid
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GC-24
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Propanoic acid, 2-(1-naphthalenyloxy)-
CID 85662
Naphthoxyacetic acid
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Uvi 3003
CID 44566108
2-(4-Biphenylyloxy)propionic acid
CID 101181
Butanoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
CID 625983
(2,4-Bis(1,1-dimethylpropyl)phenoxy)acetic acid
CID 83411
2-(2-Phenylphenoxy)acetic acid
CID 219688
2,4-Xylyloxyacetic acid
CID 83354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122498834) is ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is CCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is DNNBNKZXTISBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-6-25-22(24)13-26-18-9-15(4)20(16(5)10-18)12-17-7-8-21(23)19(11-17)14(2)3/h7-11,14,23H,6,12-13H2,1-5H3.
What are the key properties of ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 356.46 g/mol, XLogP of 4.67, 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)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122498834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).