ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate

C28H30O7 — CID 54168439

IUPACethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cccc(OCCCOc3cc(O)c(C(C)=O)cc3CC)c2)c1
InChIInChI=1S/C28H30O7/c1-4-20-16-25(19(3)29)26(30)18-27(20)34-14-8-13-33-22-10-7-12-24(17-22)35-23-11-6-9-21(15-23)28(31)32-5-2/h6-7,9-12,15-18,30H,4-5,8,13-14H2,1-3H3
InChIKeyOTHOHKGKDUXOTF-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.97
Rot. Bonds12

About ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate

ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate (PubChem CID 54168439) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate
PubChem CID54168439
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Nameethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cccc(OCCCOc3cc(O)c(C(C)=O)cc3CC)c2)c1
InChIInChI=1S/C28H30O7/c1-4-20-16-25(19(3)29)26(30)18-27(20)34-14-8-13-33-22-10-7-12-24(17-22)35-23-11-6-9-21(15-23)28(31)32-5-2/h6-7,9-12,15-18,30H,4-5,8,13-14H2,1-3H3
InChIKeyOTHOHKGKDUXOTF-UHFFFAOYSA-N
XLogP5.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate
CID 67823839
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
ethyl 3-acetylbenzoate
CID 11298463
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate?
The IUPAC name of ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate (CID 54168439) is ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate.
What is the SMILES notation for ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate?
The canonical SMILES for ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate is CCOC(=O)c1cccc(Oc2cccc(OCCCOc3cc(O)c(C(C)=O)cc3CC)c2)c1.
What is the InChIKey of ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate?
The InChIKey is OTHOHKGKDUXOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O7/c1-4-20-16-25(19(3)29)26(30)18-27(20)34-14-8-13-33-22-10-7-12-24(17-22)35-23-11-6-9-21(15-23)28(31)32-5-2/h6-7,9-12,15-18,30H,4-5,8,13-14H2,1-3H3.
What are the key properties of ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate?
ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate has a molecular weight of 478.54 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate is sourced from PubChem (CID 54168439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).