ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate

C14H14O5 — CID 790878

IUPACethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OC(C)=O)c2c1C
InChIInChI=1S/C14H14O5/c1-4-17-14(16)13-8(2)12-10(18-9(3)15)6-5-7-11(12)19-13/h5-7H,4H2,1-3H3
InChIKeyZKBQCMZBDIWIFC-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.84
Rot. Bonds3

About ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 790878) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID790878
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Nameethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OC(C)=O)c2c1C
InChIInChI=1S/C14H14O5/c1-4-17-14(16)13-8(2)12-10(18-9(3)15)6-5-7-11(12)19-13/h5-7H,4H2,1-3H3
InChIKeyZKBQCMZBDIWIFC-UHFFFAOYSA-N
XLogP2.84
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate (CID 790878) is ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C.
What is the InChIKey of ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZKBQCMZBDIWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-4-17-14(16)13-8(2)12-10(18-9(3)15)6-5-7-11(12)19-13/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 790878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).