(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C20H17NO4 — CID 4542800

IUPAC(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCc3ccc(C#N)cc3)c(C)c2c1
InChIInChI=1S/C20H17NO4/c1-3-23-16-8-9-18-17(10-16)13(2)19(25-18)20(22)24-12-15-6-4-14(11-21)5-7-15/h4-10H,3,12H2,1-2H3
InChIKeyMKMPDQVINIOGRB-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.37
Rot. Bonds5

About (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4542800) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID4542800
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCc3ccc(C#N)cc3)c(C)c2c1
InChIInChI=1S/C20H17NO4/c1-3-23-16-8-9-18-17(10-16)13(2)19(25-18)20(22)24-12-15-6-4-14(11-21)5-7-15/h4-10H,3,12H2,1-2H3
InChIKeyMKMPDQVINIOGRB-UHFFFAOYSA-N
XLogP4.37
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 4542800) is (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OCc3ccc(C#N)cc3)c(C)c2c1.
What is the InChIKey of (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MKMPDQVINIOGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-23-16-8-9-18-17(10-16)13(2)19(25-18)20(22)24-12-15-6-4-14(11-21)5-7-15/h4-10H,3,12H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).