(3-benzoyl-1-benzofuran-5-yl) acetate

C17H12O4 — CID 878744

IUPAC(3-benzoyl-1-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H12O4/c1-11(18)21-13-7-8-16-14(9-13)15(10-20-16)17(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPQRYSZJYVASVHX-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.59
Rot. Bonds3

About (3-benzoyl-1-benzofuran-5-yl) acetate

(3-benzoyl-1-benzofuran-5-yl) acetate (PubChem CID 878744) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-benzoyl-1-benzofuran-5-yl) acetate.

Molecular Properties

Compound Name(3-benzoyl-1-benzofuran-5-yl) acetate
PubChem CID878744
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(3-benzoyl-1-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H12O4/c1-11(18)21-13-7-8-16-14(9-13)15(10-20-16)17(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPQRYSZJYVASVHX-UHFFFAOYSA-N
XLogP3.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bergapten
CID 2355
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isobergapten
CID 68082
Bergamottin
CID 5471349
5,8-dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone
CID 132904
Bergaptol geranyl ether
CID 7251175
4,6,9-Trimethyl-2H-furo(2,3-h)-1-benzopyran-2-one
CID 107731
Pongamol
CID 689051
Anhydrovariabilin
CID 624785
Furaprofen
CID 37801
Ethyl 7-oxo-7H-furo(3,2-g)(1)benzopyran-6-carboxylate
CID 62739

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-1-benzofuran-5-yl) acetate?
The IUPAC name of (3-benzoyl-1-benzofuran-5-yl) acetate (CID 878744) is (3-benzoyl-1-benzofuran-5-yl) acetate.
What is the SMILES notation for (3-benzoyl-1-benzofuran-5-yl) acetate?
The canonical SMILES for (3-benzoyl-1-benzofuran-5-yl) acetate is CC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1.
What is the InChIKey of (3-benzoyl-1-benzofuran-5-yl) acetate?
The InChIKey is PQRYSZJYVASVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-11(18)21-13-7-8-16-14(9-13)15(10-20-16)17(19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (3-benzoyl-1-benzofuran-5-yl) acetate?
(3-benzoyl-1-benzofuran-5-yl) acetate has a molecular weight of 280.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-1-benzofuran-5-yl) acetate is sourced from PubChem (CID 878744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).