[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate

C18H14O5 — CID 868434

IUPAC[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate
SMILESCOc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1
InChIInChI=1S/C18H14O5/c1-11(19)23-14-7-8-17-15(9-14)16(10-22-17)18(20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
InChIKeyXMDUWIYGGLYSPZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.60
Rot. Bonds4

About [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate

[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate (PubChem CID 868434) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate
PubChem CID868434
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate
SMILESCOc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1
InChIInChI=1S/C18H14O5/c1-11(19)23-14-7-8-17-15(9-14)16(10-22-17)18(20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
InChIKeyXMDUWIYGGLYSPZ-UHFFFAOYSA-N
XLogP3.60
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.60
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 [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate?
The IUPAC name of [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate (CID 868434) is [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate?
The canonical SMILES for [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate is COc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1.
What is the InChIKey of [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate?
The InChIKey is XMDUWIYGGLYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-11(19)23-14-7-8-17-15(9-14)16(10-22-17)18(20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3.
What are the key properties of [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate?
[3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate has a molecular weight of 310.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxybenzoyl)-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 868434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).