[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate

C24H26O5 — CID 89421061

IUPAC[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)CC2CCCC2)c1OC
InChIInChI=1S/C24H26O5/c1-27-21-13-11-19(16-8-5-9-18-17(16)10-12-20(18)25)23(24(21)28-2)29-22(26)14-15-6-3-4-7-15/h5,8-9,11,13,15H,3-4,6-7,10,12,14H2,1-2H3
InChIKeySCMDLZCYIYKIJA-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.99
Rot. Bonds6

About [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate (PubChem CID 89421061) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate
PubChem CID89421061
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)CC2CCCC2)c1OC
InChIInChI=1S/C24H26O5/c1-27-21-13-11-19(16-8-5-9-18-17(16)10-12-20(18)25)23(24(21)28-2)29-22(26)14-15-6-3-4-7-15/h5,8-9,11,13,15H,3-4,6-7,10,12,14H2,1-2H3
InChIKeySCMDLZCYIYKIJA-UHFFFAOYSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.99
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 [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate (CID 89421061) is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate is COc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)CC2CCCC2)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate?
The InChIKey is SCMDLZCYIYKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-27-21-13-11-19(16-8-5-9-18-17(16)10-12-20(18)25)23(24(21)28-2)29-22(26)14-15-6-3-4-7-15/h5,8-9,11,13,15H,3-4,6-7,10,12,14H2,1-2H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate?
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate has a molecular weight of 394.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate is sourced from PubChem (CID 89421061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).