ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate

C14H16O5 — CID 58847566

IUPACethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate
SMILESCCOC(=O)Cc1cc2c(c(OC(C)=O)c1)OCC2
InChIInChI=1S/C14H16O5/c1-3-17-13(16)8-10-6-11-4-5-18-14(11)12(7-10)19-9(2)15/h6-7H,3-5,8H2,1-2H3
InChIKeyNFTRFOPGNVBCKY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate

ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate (PubChem CID 58847566) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate
PubChem CID58847566
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate
SMILESCCOC(=O)Cc1cc2c(c(OC(C)=O)c1)OCC2
InChIInChI=1S/C14H16O5/c1-3-17-13(16)8-10-6-11-4-5-18-14(11)12(7-10)19-9(2)15/h6-7H,3-5,8H2,1-2H3
InChIKeyNFTRFOPGNVBCKY-UHFFFAOYSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.65
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 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate?
The IUPAC name of ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate (CID 58847566) is ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate.
What is the SMILES notation for ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate?
The canonical SMILES for ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate is CCOC(=O)Cc1cc2c(c(OC(C)=O)c1)OCC2.
What is the InChIKey of ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate?
The InChIKey is NFTRFOPGNVBCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-17-13(16)8-10-6-11-4-5-18-14(11)12(7-10)19-9(2)15/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate?
ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate has a molecular weight of 264.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-acetyloxy-2,3-dihydro-1-benzofuran-5-yl)acetate is sourced from PubChem (CID 58847566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).