2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate

C28H34O8 — CID 59137783

IUPAC2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
SMILESCOCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C28H34O8/c1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,15-17,26H,5-8,11-14H2,1-4H3
InChIKeyFSQUIBXORZKJPL-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.45
Rot. Bonds14

About 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate

2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate (PubChem CID 59137783) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate.

Molecular Properties

Compound Name2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
PubChem CID59137783
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
SMILESCOCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C28H34O8/c1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,15-17,26H,5-8,11-14H2,1-4H3
InChIKeyFSQUIBXORZKJPL-UHFFFAOYSA-N
XLogP4.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The IUPAC name of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate (CID 59137783) is 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate.
What is the SMILES notation for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The canonical SMILES for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate is COCCOc1ccc(OCCOC(=O)CCCCC(C)=O)cc1C1C(=O)Oc2c(C)cc(C)cc21.
What is the InChIKey of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
The InChIKey is FSQUIBXORZKJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8/c1-18-15-19(2)27-23(16-18)26(28(31)36-27)22-17-21(9-10-24(22)34-12-11-32-4)33-13-14-35-25(30)8-6-5-7-20(3)29/h9-10,15-17,26H,5-8,11-14H2,1-4H3.
What are the key properties of 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate?
2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate has a molecular weight of 498.57 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate is sourced from PubChem (CID 59137783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).