ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

C21H21NO6 — CID 666220

IUPACethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIInChI=1S/C21H21NO6/c1-5-26-20(23)18-16-12-15(27-21(24)22(2)3)10-11-17(16)28-19(18)13-6-8-14(25-4)9-7-13/h6-12H,5H2,1-4H3
InChIKeyCHFSDAGTHMHVOI-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.35
Rot. Bonds5

About ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate (PubChem CID 666220) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
PubChem CID666220
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIInChI=1S/C21H21NO6/c1-5-26-20(23)18-16-12-15(27-21(24)22(2)3)10-11-17(16)28-19(18)13-6-8-14(25-4)9-7-13/h6-12H,5H2,1-4H3
InChIKeyCHFSDAGTHMHVOI-UHFFFAOYSA-N
XLogP4.35
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate (CID 666220) is ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12.
What is the InChIKey of ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The InChIKey is CHFSDAGTHMHVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-5-26-20(23)18-16-12-15(27-21(24)22(2)3)10-11-17(16)28-19(18)13-6-8-14(25-4)9-7-13/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 666220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).