ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate

C23H28O6 — CID 70381052

IUPACethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCOc1cccc(CC(Cc2ccccc2O)C(=O)OCC)c1
InChIInChI=1S/C23H28O6/c1-3-27-22(25)12-13-29-20-10-7-8-17(15-20)14-19(23(26)28-4-2)16-18-9-5-6-11-21(18)24/h5-11,15,19,24H,3-4,12-14,16H2,1-2H3
InChIKeyIXGNACITIMXLMA-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.69
Rot. Bonds11

About ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate

ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate (PubChem CID 70381052) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate
PubChem CID70381052
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Nameethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCOc1cccc(CC(Cc2ccccc2O)C(=O)OCC)c1
InChIInChI=1S/C23H28O6/c1-3-27-22(25)12-13-29-20-10-7-8-17(15-20)14-19(23(26)28-4-2)16-18-9-5-6-11-21(18)24/h5-11,15,19,24H,3-4,12-14,16H2,1-2H3
InChIKeyIXGNACITIMXLMA-UHFFFAOYSA-N
XLogP3.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
ethyl 3-[3-(diethylamino)phenoxy]propanoate
CID 43517017
diethyl (2S)-2-benzylbutanedioate
CID 24748926
propyl 3-phenoxypropanoate
CID 43389568
ethyl 2-[(3-propoxyphenyl)methylamino]acetate
CID 54901935
ethyl (2R)-2-[(3-methoxyphenyl)methyl]-3-(methylamino)propanoate
CID 25418419
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate (CID 70381052) is ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate is CCOC(=O)CCOc1cccc(CC(Cc2ccccc2O)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate?
The InChIKey is IXGNACITIMXLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-3-27-22(25)12-13-29-20-10-7-8-17(15-20)14-19(23(26)28-4-2)16-18-9-5-6-11-21(18)24/h5-11,15,19,24H,3-4,12-14,16H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate?
ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate has a molecular weight of 400.47 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-ethoxy-3-oxopropoxy)phenyl]methyl]-3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 70381052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).