2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate

C26H30O6 — CID 67468808

IUPAC2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCCOC(=O)CC2CCCC2)c1OC
InChIInChI=1S/C26H30O6/c1-29-23-12-10-21(19-7-9-20-18(16-19)8-11-22(20)27)25(26(23)30-2)32-14-13-31-24(28)15-17-5-3-4-6-17/h7,9-10,12,16-17H,3-6,8,11,13-15H2,1-2H3
InChIKeyBEVKDAUOKFYJEX-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.00
Rot. Bonds9

About 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate (PubChem CID 67468808) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate
PubChem CID67468808
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCCOC(=O)CC2CCCC2)c1OC
InChIInChI=1S/C26H30O6/c1-29-23-12-10-21(19-7-9-20-18(16-19)8-11-22(20)27)25(26(23)30-2)32-14-13-31-24(28)15-17-5-3-4-6-17/h7,9-10,12,16-17H,3-6,8,11,13-15H2,1-2H3
InChIKeyBEVKDAUOKFYJEX-UHFFFAOYSA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate (CID 67468808) is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCCOC(=O)CC2CCCC2)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate?
The InChIKey is BEVKDAUOKFYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-29-23-12-10-21(19-7-9-20-18(16-19)8-11-22(20)27)25(26(23)30-2)32-14-13-31-24(28)15-17-5-3-4-6-17/h7,9-10,12,16-17H,3-6,8,11,13-15H2,1-2H3.
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate?
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate has a molecular weight of 438.52 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl 2-cyclopentylacetate is sourced from PubChem (CID 67468808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).