ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate

C20H22O5 — CID 47003229

IUPACethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](OC(C)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O5/c1-3-23-20(22)13-19(25-15(2)21)17-9-11-18(12-10-17)24-14-16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3/t19-/m1/s1
InChIKeyXXLMHBSEKREMAQ-LJQANCHMSA-N
MW342.39 g/mol
LogP3.82
Rot. Bonds8

About ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate

ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 47003229) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID47003229
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nameethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](OC(C)=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O5/c1-3-23-20(22)13-19(25-15(2)21)17-9-11-18(12-10-17)24-14-16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3/t19-/m1/s1
InChIKeyXXLMHBSEKREMAQ-LJQANCHMSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-Acetoxychavicol Acetate
CID 119104
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
Anisyl propionate
CID 61417
Diethylstilbestrol Dipropionate
CID 657220
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
Anisyl butyrate
CID 243675
Dihydrogalangal acetate
CID 14638401
Anisyl phenylacetate
CID 7599
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
NO-aspirin
CID 9818919
Ono-4057
CID 6438358

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate (CID 47003229) is ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C[C@@H](OC(C)=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is XXLMHBSEKREMAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-23-20(22)13-19(25-15(2)21)17-9-11-18(12-10-17)24-14-16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate?
ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 342.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-acetyloxy-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 47003229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).