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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Related Compounds

2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl N-(6-acetamidohexyl)carbamate;2-[3-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4-(2-methoxyethoxy)phenoxy]ethyl 6-oxoheptanoate
CID 91413648
3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
CID 59137781
[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
CID 21344693
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
CID 21344702
4-methoxybutyl 5-oxohexanoate
CID 162425985
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102495295
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718
4-O-[9-(2,4-dimethoxyphenyl)-6-(7,7-dimethyl-6-oxooctanoyl)oxy-9H-xanthen-3-yl] 1-O-(2-methoxyethyl) butanedioate
CID 134240645

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).