ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate

C26H30O7 — CID 143652315

IUPACethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate
SMILESCCCOc1cc2occc2c(OCCCCOc2ccccc2)c1C(=O)CC(=O)OCC
InChIInChI=1S/C26H30O7/c1-3-13-31-23-18-22-20(12-16-32-22)26(25(23)21(27)17-24(28)29-4-2)33-15-9-8-14-30-19-10-6-5-7-11-19/h5-7,10-12,16,18H,3-4,8-9,13-15,17H2,1-2H3
InChIKeyKYMSRXYKXPQAGF-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.60
Rot. Bonds14

About ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate

ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate (PubChem CID 143652315) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate
PubChem CID143652315
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Nameethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate
SMILESCCCOc1cc2occc2c(OCCCCOc2ccccc2)c1C(=O)CC(=O)OCC
InChIInChI=1S/C26H30O7/c1-3-13-31-23-18-22-20(12-16-32-22)26(25(23)21(27)17-24(28)29-4-2)33-15-9-8-14-30-19-10-6-5-7-11-19/h5-7,10-12,16,18H,3-4,8-9,13-15,17H2,1-2H3
InChIKeyKYMSRXYKXPQAGF-UHFFFAOYSA-N
XLogP5.60
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 3-oxo-3-[2-(2-phenoxyethoxy)anilino]propanoate
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CID 70425950
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 3-(2-phenoxyethylamino)propanoate
CID 60647928
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
acetic acid;butoxybenzene
CID 162338086
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
4-[5-(4-phenoxyphenoxy)pentoxy]furo[3,2-g]chromen-7-one
CID 11669703
propyl 3-phenoxypropanoate
CID 43389568
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate (CID 143652315) is ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate is CCCOc1cc2occc2c(OCCCCOc2ccccc2)c1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate?
The InChIKey is KYMSRXYKXPQAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-3-13-31-23-18-22-20(12-16-32-22)26(25(23)21(27)17-24(28)29-4-2)33-15-9-8-14-30-19-10-6-5-7-11-19/h5-7,10-12,16,18H,3-4,8-9,13-15,17H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate?
ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate has a molecular weight of 454.52 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[4-(4-phenoxybutoxy)-6-propoxy-1-benzofuran-5-yl]propanoate is sourced from PubChem (CID 143652315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).