ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate

C30H34O6 — CID 54494759

IUPACethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C30H34O6/c1-3-34-29(32)16-12-23-10-14-27(31)25(20-23)26-21-24(13-17-30(33)35-4-2)11-15-28(26)36-19-18-22-8-6-5-7-9-22/h5-11,14-15,20-21,31H,3-4,12-13,16-19H2,1-2H3
InChIKeyXYGRMNUOGZTRDI-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.67
Rot. Bonds13

About ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate

ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate (PubChem CID 54494759) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
PubChem CID54494759
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nameethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C30H34O6/c1-3-34-29(32)16-12-23-10-14-27(31)25(20-23)26-21-24(13-17-30(33)35-4-2)11-15-28(26)36-19-18-22-8-6-5-7-9-22/h5-11,14-15,20-21,31H,3-4,12-13,16-19H2,1-2H3
InChIKeyXYGRMNUOGZTRDI-UHFFFAOYSA-N
XLogP5.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate
CID 54563713
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]propanoate
CID 66907182
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate (CID 54494759) is ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate is CCOC(=O)CCc1ccc(O)c(-c2cc(CCC(=O)OCC)ccc2OCCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate?
The InChIKey is XYGRMNUOGZTRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-3-34-29(32)16-12-23-10-14-27(31)25(20-23)26-21-24(13-17-30(33)35-4-2)11-15-28(26)36-19-18-22-8-6-5-7-9-22/h5-11,14-15,20-21,31H,3-4,12-13,16-19H2,1-2H3.
What are the key properties of ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate?
ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate has a molecular weight of 490.60 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 54494759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).