ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

C19H18O4 — CID 680158

IUPACethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC)cc12
InChIInChI=1S/C19H18O4/c1-3-21-14-10-11-16-15(12-14)17(19(20)22-4-2)18(23-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyWQRLNZZYGAZFKQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.68
Rot. Bonds5

About ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 680158) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID680158
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Nameethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC)cc12
InChIInChI=1S/C19H18O4/c1-3-21-14-10-11-16-15(12-14)17(19(20)22-4-2)18(23-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyWQRLNZZYGAZFKQ-UHFFFAOYSA-N
XLogP4.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 680158) is ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC)cc12.
What is the InChIKey of ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is WQRLNZZYGAZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-21-14-10-11-16-15(12-14)17(19(20)22-4-2)18(23-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 680158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).