ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate

C21H18O5 — CID 7942364

IUPACethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)C3CC3)cc12
InChIInChI=1S/C21H18O5/c1-2-24-21(23)18-16-12-15(25-20(22)14-8-9-14)10-11-17(16)26-19(18)13-6-4-3-5-7-13/h3-7,10-12,14H,2,8-9H2,1H3
InChIKeyVGLYLCSSRJCPDT-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.59
Rot. Bonds5

About ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 7942364) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID7942364
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Nameethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)C3CC3)cc12
InChIInChI=1S/C21H18O5/c1-2-24-21(23)18-16-12-15(25-20(22)14-8-9-14)10-11-17(16)26-19(18)13-6-4-3-5-7-13/h3-7,10-12,14H,2,8-9H2,1H3
InChIKeyVGLYLCSSRJCPDT-UHFFFAOYSA-N
XLogP4.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
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-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate
CID 71892020
ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 1279281
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate (CID 7942364) is ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)C3CC3)cc12.
What is the InChIKey of ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is VGLYLCSSRJCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-24-21(23)18-16-12-15(25-20(22)14-8-9-14)10-11-17(16)26-19(18)13-6-4-3-5-7-13/h3-7,10-12,14H,2,8-9H2,1H3.
What are the key properties of ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 7942364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).