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

C22H24O5 — CID 54578700

IUPAC[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OC
InChIInChI=1S/C22H24O5/c1-4-5-9-20(24)27-21-17(11-13-19(25-2)22(21)26-3)14-7-6-8-16-15(14)10-12-18(16)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3
InChIKeyWSTPDAZWESITGV-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.60
Rot. Bonds7

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

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate (PubChem CID 54578700) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
PubChem CID54578700
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OC
InChIInChI=1S/C22H24O5/c1-4-5-9-20(24)27-21-17(11-13-19(25-2)22(21)26-3)14-7-6-8-16-15(14)10-12-18(16)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3
InChIKeyWSTPDAZWESITGV-UHFFFAOYSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenyl] pentanoate
CID 89420921
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate
CID 89421061
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
CID 89420964
butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279644
(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
CID 71278477
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
CID 67466830
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
CID 123800940
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279394
4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
CID 54578030
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
N-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]benzenesulfonamide
CID 123383523

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate (CID 54578700) is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate is CCCCC(=O)Oc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate?
The InChIKey is WSTPDAZWESITGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-4-5-9-20(24)27-21-17(11-13-19(25-2)22(21)26-3)14-7-6-8-16-15(14)10-12-18(16)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate?
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate has a molecular weight of 368.43 g/mol, XLogP of 4.60, 7 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] pentanoate is sourced from PubChem (CID 54578700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).