ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate

C21H22O4 — CID 169244606

IUPACethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(OCCCc3ccccc3)cc2c1C
InChIInChI=1S/C21H22O4/c1-3-23-21(22)20-15(2)18-14-17(11-12-19(18)25-20)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,3,7,10,13H2,1-2H3
InChIKeyORBUDALPVLMBDW-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.93
Rot. Bonds7

About ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate (PubChem CID 169244606) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
PubChem CID169244606
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nameethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(OCCCc3ccccc3)cc2c1C
InChIInChI=1S/C21H22O4/c1-3-23-21(22)20-15(2)18-14-17(11-12-19(18)25-20)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,3,7,10,13H2,1-2H3
InChIKeyORBUDALPVLMBDW-UHFFFAOYSA-N
XLogP4.93
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8522616
ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
CID 22924435
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4542800
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4222781
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2640021
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate (CID 169244606) is ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(OCCCc3ccccc3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate?
The InChIKey is ORBUDALPVLMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-23-21(22)20-15(2)18-14-17(11-12-19(18)25-20)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,3,7,10,13H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169244606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).