2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate

C28H30O4 — CID 162059275

IUPAC2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
SMILESO=C(CCc1cccc(CCC(=O)OCCc2ccccc2)c1)OCCc1ccccc1
InChIInChI=1S/C28H30O4/c29-27(31-20-18-23-8-3-1-4-9-23)16-14-25-12-7-13-26(22-25)15-17-28(30)32-21-19-24-10-5-2-6-11-24/h1-13,22H,14-21H2
InChIKeyJDBDCUASDVUNKG-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.12
Rot. Bonds12

About 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate

2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate (PubChem CID 162059275) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate.

Molecular Properties

Compound Name2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
PubChem CID162059275
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
SMILESO=C(CCc1cccc(CCC(=O)OCCc2ccccc2)c1)OCCc1ccccc1
InChIInChI=1S/C28H30O4/c29-27(31-20-18-23-8-3-1-4-9-23)16-14-25-12-7-13-26(22-25)15-17-28(30)32-21-19-24-10-5-2-6-11-24/h1-13,22H,14-21H2
InChIKeyJDBDCUASDVUNKG-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-chloroethyl 3-phenylpropanoate
CID 13096483
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate?
The IUPAC name of 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate (CID 162059275) is 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate.
What is the SMILES notation for 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate?
The canonical SMILES for 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate is O=C(CCc1cccc(CCC(=O)OCCc2ccccc2)c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate?
The InChIKey is JDBDCUASDVUNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-27(31-20-18-23-8-3-1-4-9-23)16-14-25-12-7-13-26(22-25)15-17-28(30)32-21-19-24-10-5-2-6-11-24/h1-13,22H,14-21H2.
What are the key properties of 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate?
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate has a molecular weight of 430.54 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate is sourced from PubChem (CID 162059275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).