ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate

C26H24O5 — CID 2432828

IUPACethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCOc3cccc(C)c3)cc12
InChIInChI=1S/C26H24O5/c1-3-28-26(27)24-22-17-21(30-15-14-29-20-11-7-8-18(2)16-20)12-13-23(22)31-25(24)19-9-5-4-6-10-19/h4-13,16-17H,3,14-15H2,1-2H3
InChIKeyQSPSXKPBJZUOCF-UHFFFAOYSA-N
MW416.47 g/mol
LogP6.04
Rot. Bonds8

About ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 2432828) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID2432828
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Nameethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCOc3cccc(C)c3)cc12
InChIInChI=1S/C26H24O5/c1-3-28-26(27)24-22-17-21(30-15-14-29-20-11-7-8-18(2)16-20)12-13-23(22)31-25(24)19-9-5-4-6-10-19/h4-13,16-17H,3,14-15H2,1-2H3
InChIKeyQSPSXKPBJZUOCF-UHFFFAOYSA-N
XLogP6.04
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 1279281
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125879
ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
CID 155557279

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate (CID 2432828) is ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCOc3cccc(C)c3)cc12.
What is the InChIKey of ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is QSPSXKPBJZUOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-3-28-26(27)24-22-17-21(30-15-14-29-20-11-7-8-18(2)16-20)12-13-23(22)31-25(24)19-9-5-4-6-10-19/h4-13,16-17H,3,14-15H2,1-2H3.
What are the key properties of ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2432828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).