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

C21H22O5 — CID 89420964

IUPAC[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)C(C)C)c1OC
InChIInChI=1S/C21H22O5/c1-12(2)21(23)26-19-16(9-11-18(24-3)20(19)25-4)13-6-5-7-15-14(13)8-10-17(15)22/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyFHDSQXKPHBUAPO-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.06
Rot. Bonds5

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

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate (PubChem CID 89420964) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
PubChem CID89420964
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)C(C)C)c1OC
InChIInChI=1S/C21H22O5/c1-12(2)21(23)26-19-16(9-11-18(24-3)20(19)25-4)13-6-5-7-15-14(13)8-10-17(15)22/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyFHDSQXKPHBUAPO-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.06
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-methylpropanoate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate (CID 89420964) is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate is COc1ccc(-c2cccc3c2CCC3=O)c(OC(=O)C(C)C)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate?
The InChIKey is FHDSQXKPHBUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)21(23)26-19-16(9-11-18(24-3)20(19)25-4)13-6-5-7-15-14(13)8-10-17(15)22/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate?
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate has a molecular weight of 354.40 g/mol, XLogP of 4.06, 5 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-methylpropanoate is sourced from PubChem (CID 89420964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).